3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one

C352H490I24N36O24+18 — CID 159324169

IUPAC3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one
SMILESCC(=O)CCc1c(CCC(C)=O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(C)=O)C5CCC(C)=O)c(CCC(C)=O)c4CCC(C)=O)C(CCC(C)=O)C3CCC(C)=O.CCCCC(C(=O)CCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCC[n+]3ccc(-c4c5nc(c(-c6cc[n+](CCCNC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6[nH]c(c(CC)c6CC)c(-c6cc[n+](CCCCC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7cc[n+](CCCNC(=O)CCCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCC[N+](CC)(CC)CC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)cc7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)cc3)c3cc(I)c(I)c(I)c3C2(C)C)N(CCC[N+](CC)(CC)CC)c2cc(I)c(I)c(I)c21
InChIInChI=1S/C300H412I24N32O16.C52H66N4O8/c1-46-63-125-221(238(358)126-101-110-182-347(30,31)186-119-190-351(38,39)196-149-253(365)366)300(29)246(346(173-118-195-356(60-15,61-16)62-17)237-207-229(308)276(316)284(324)268(237)300)134-93-77-69-73-89-130-242-296(24,25)264-233(203-225(304)272(312)280(264)320)342(242)171-108-84-99-140-249(361)327-158-113-165-338-180-147-211(148-181-338)260-291-219(55-10)217(53-8)289(333-291)258(209-143-176-336(177-144-209)163-111-156-325-247(359)138-97-82-106-169-340-231-201-223(302)270(310)278(318)262(231)294(20,21)240(340)128-87-71-67-75-91-132-244-298(27,266-235(344(244)167-65-48-3)205-227(306)274(314)282(266)322)154-103-79-95-136-251(363)329-160-115-184-349(34,35)188-121-192-353(42,43)198-151-255(369)370)287-215(51-6)213(49-4)285(331-287)257(208-141-174-335(175-142-208)162-109-100-124-212(357)123-85-81-105-168-339-230-200-222(301)269(309)277(317)261(230)293(18,19)239(339)127-86-70-66-74-90-131-243-297(26,265-234(343(243)166-64-47-2)204-226(305)273(313)281(265)321)153-102-78-94-135-250(362)328-159-114-183-348(32,33)187-120-191-352(40,41)197-150-254(367)368)286-214(50-5)216(52-7)288(332-286)259(290-218(54-9)220(56-11)292(260)334-290)210-145-178-337(179-146-210)164-112-157-326-248(360)139-98-83-107-170-341-232-202-224(303)271(311)279(319)263(232)295(22,23)241(341)129-88-72-68-76-92-133-245-299(28,267-236(206-228(307)275(315)283(267)323)345(245)172-117-194-355(57-12,58-13)59-14)155-104-80-96-137-252(364)330-161-116-185-350(36,37)189-122-193-354(44,45)199-152-256(371)372;1-29(57)9-17-37-38(18-10-30(2)58)46-26-48-41(21-13-33(5)61)42(22-14-34(6)62)50(55-48)28-52-44(24-16-36(8)64)43(23-15-35(7)63)51(56-52)27-49-40(20-12-32(4)60)39(19-11-31(3)59)47(54-49)25-45(37)53-46/h66-77,86-93,127-134,141-148,174-181,200-207,214,216-217,219,221H,46-65,78-85,94-126,135-140,149-173,182-199H2,1-45H3;25-28,37-38,43-44,54-55H,9-24H2,1-8H3/q+6;/p+12/b285-257-,286-257-,287-258-,288-259-,289-258-,290-259-,291-260-,292-260-;45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28-
InChIKeyLEDKIBJZHYONCN-YDIWQWLDSA-Z
MW8655.72 g/mol
LogP80.13
Rot. Bonds181

About 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one

3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one (PubChem CID 159324169) has the molecular formula C352H490I24N36O24+18 and a molecular weight of 8655.72 g/mol. Its IUPAC name is 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one.

Molecular Properties

Compound Name3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one
PubChem CID159324169
Molecular FormulaC352H490I24N36O24+18
Molecular Weight8655.72 g/mol
Exact Mass8651.52
IUPAC Name3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one
SMILESCC(=O)CCc1c(CCC(C)=O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(C)=O)C5CCC(C)=O)c(CCC(C)=O)c4CCC(C)=O)C(CCC(C)=O)C3CCC(C)=O.CCCCC(C(=O)CCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCC[n+]3ccc(-c4c5nc(c(-c6cc[n+](CCCNC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6[nH]c(c(CC)c6CC)c(-c6cc[n+](CCCCC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7cc[n+](CCCNC(=O)CCCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCC[N+](CC)(CC)CC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)cc7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)cc3)c3cc(I)c(I)c(I)c3C2(C)C)N(CCC[N+](CC)(CC)CC)c2cc(I)c(I)c(I)c21
InChIInChI=1S/C300H412I24N32O16.C52H66N4O8/c1-46-63-125-221(238(358)126-101-110-182-347(30,31)186-119-190-351(38,39)196-149-253(365)366)300(29)246(346(173-118-195-356(60-15,61-16)62-17)237-207-229(308)276(316)284(324)268(237)300)134-93-77-69-73-89-130-242-296(24,25)264-233(203-225(304)272(312)280(264)320)342(242)171-108-84-99-140-249(361)327-158-113-165-338-180-147-211(148-181-338)260-291-219(55-10)217(53-8)289(333-291)258(209-143-176-336(177-144-209)163-111-156-325-247(359)138-97-82-106-169-340-231-201-223(302)270(310)278(318)262(231)294(20,21)240(340)128-87-71-67-75-91-132-244-298(27,266-235(344(244)167-65-48-3)205-227(306)274(314)282(266)322)154-103-79-95-136-251(363)329-160-115-184-349(34,35)188-121-192-353(42,43)198-151-255(369)370)287-215(51-6)213(49-4)285(331-287)257(208-141-174-335(175-142-208)162-109-100-124-212(357)123-85-81-105-168-339-230-200-222(301)269(309)277(317)261(230)293(18,19)239(339)127-86-70-66-74-90-131-243-297(26,265-234(343(243)166-64-47-2)204-226(305)273(313)281(265)321)153-102-78-94-135-250(362)328-159-114-183-348(32,33)187-120-191-352(40,41)197-150-254(367)368)286-214(50-5)216(52-7)288(332-286)259(290-218(54-9)220(56-11)292(260)334-290)210-145-178-337(179-146-210)164-112-157-326-248(360)139-98-83-107-170-341-232-202-224(303)271(311)279(319)263(232)295(22,23)241(341)129-88-72-68-76-92-133-245-299(28,267-236(206-228(307)275(315)283(267)323)345(245)172-117-194-355(57-12,58-13)59-14)155-104-80-96-137-252(364)330-161-116-185-350(36,37)189-122-193-354(44,45)199-152-256(371)372;1-29(57)9-17-37-38(18-10-30(2)58)46-26-48-41(21-13-33(5)61)42(22-14-34(6)62)50(55-48)28-52-44(24-16-36(8)64)43(23-15-35(7)63)51(56-52)27-49-40(20-12-32(4)60)39(19-11-31(3)59)47(54-49)25-45(37)53-46/h66-77,86-93,127-134,141-148,174-181,200-207,214,216-217,219,221H,46-65,78-85,94-126,135-140,149-173,182-199H2,1-45H3;25-28,37-38,43-44,54-55H,9-24H2,1-8H3/q+6;/p+12/b285-257-,286-257-,287-258-,288-259-,289-258-,290-259-,291-260-,292-260-;45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28-
InChIKeyLEDKIBJZHYONCN-YDIWQWLDSA-Z
XLogP80.13
TPSA649.74 Ų
H-Bond Donors14
H-Bond Acceptors28
Rotatable Bonds181
Heavy Atoms436
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5008655.72
LogP ≤ 580.13
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1028

Analyze 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one with MolForge

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Related Compounds

6-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(4-carboxybutyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(carboxymethyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
CID 158721683
2-[(2Z)-2-[(2E,4E,6E)-7-[3-butyl-1-[3-[4-[3-[10-[3-[4-[3-[3-butyl-2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methylindol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-20-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(1-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-15-[3-[4-[3-[2-[(1E,3E,5E,7Z)-7-[3-(5-carboxypentyl)-4,5,6-triiodo-3-methyl-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]propylsulfamoyl]butoxy]phenyl]-2,3,12,13-tetrahydroporphyrin-22,24-diid-5-yl]phenoxy]butylsulfonylamino]propyl]-4,5,6-triiodo-3-methylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methyl-1-(3-sulfopropyl)indol-3-yl]hexanoic acid;palladium(2+);tetrakis(sulfur trioxide)
CID 159514828
6-[[4-[3-[6-[1-butyl-2-[7-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 174111099
6-[3,3-dimethyl-2-[(1E,3E,5E)-5-[3-methyl-4,6-bis(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-bis(2-sulfoethylcarbamoyl)indol-1-ium-1-yl]hexanoic acid
CID 177339164
2-[7-(1-butyl-3,3,5-trimethylindol-2-ylidene)hepta-1,3,5-trienyl]-1-[11-[4-(6-carboxyhexyl)-6-oxo-1H-1,3,5-triazin-2-yl]-6-oxoundecyl]-3,3-dimethylindol-1-ium-5-sulfonate;2-[7-[3,5-dimethyl-3-[6-oxo-6-[3-[[2-oxo-6-(6-oxoheptylamino)-1H-1,3,5-triazin-4-yl]amino]propylamino]hexyl]-1-propylindol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid;6-[[4-[3-[6-[2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,5-dimethyl-1-propylindol-3-yl]hexanoylamino]propylamino]-6-oxo-1H-1,3,5-triazin-2-yl]amino]hexanoic acid;bis(sulfur trioxide)
CID 165105076
6-[3,3-dimethyl-2-[5-[3-methyl-6-sulfo-4-(2-sulfoethylcarbamoyl)-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629494
1-(5-carboxypentyl)-3-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-2-[5-[3-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfonatobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1-methylbenzo[e]indole-6,8-disulfonate
CID 159884917
6-[3-butyl-2-[5-[1-[6-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-methyl-6,8-disulfobenzo[e]indol-1-yl]hexanoic acid
CID 134572891
6-[3,3-dimethyl-2-[5-[3-methyl-4,6-disulfo-1,3-bis(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-4,6-disulfoindol-1-ium-1-yl]hexanoic acid
CID 175629533
4-[2-[7-[1,1-dimethyl-3-[6-(octylamino)-6-oxohexyl]benzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
CID 157246099
6-[[4-[3-[6-[1-butyl-2-[3-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methylindol-3-yl]hexanoylamino]propylamino]-6-(3-sulfopropylamino)-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 174111098
potassium (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]-5-sulfonatoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-[6-(2-methylsulfonylsulfanylethylamino)-6-oxohexyl]indole-5-sulfonate
CID 51346558

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one?
The IUPAC name of 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one (CID 159324169) is 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one.
What is the SMILES notation for 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one?
The canonical SMILES for 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one is CC(=O)CCc1c(CCC(C)=O)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(CCC(C)=O)C5CCC(C)=O)c(CCC(C)=O)c4CCC(C)=O)C(CCC(C)=O)C3CCC(C)=O.CCCCC(C(=O)CCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCCCC(=O)NCCC[n+]3ccc(-c4c5nc(c(-c6cc[n+](CCCNC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6[nH]c(c(CC)c6CC)c(-c6cc[n+](CCCCC(=O)CCCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)cc6)c6nc(c(-c7cc[n+](CCCNC(=O)CCCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCC[N+](CC)(CC)CC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)NCCC[N+](C)(C)CCC[N+](C)(C)CCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)cc7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)cc3)c3cc(I)c(I)c(I)c3C2(C)C)N(CCC[N+](CC)(CC)CC)c2cc(I)c(I)c(I)c21.
What is the InChIKey of 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one?
The InChIKey is LEDKIBJZHYONCN-YDIWQWLDSA-Z. The full InChI is InChI=1S/C300H412I24N32O16.C52H66N4O8/c1-46-63-125-221(238(358)126-101-110-182-347(30,31)186-119-190-351(38,39)196-149-253(365)366)300(29)246(346(173-118-195-356(60-15,61-16)62-17)237-207-229(308)276(316)284(324)268(237)300)134-93-77-69-73-89-130-242-296(24,25)264-233(203-225(304)272(312)280(264)320)342(242)171-108-84-99-140-249(361)327-158-113-165-338-180-147-211(148-181-338)260-291-219(55-10)217(53-8)289(333-291)258(209-143-176-336(177-144-209)163-111-156-325-247(359)138-97-82-106-169-340-231-201-223(302)270(310)278(318)262(231)294(20,21)240(340)128-87-71-67-75-91-132-244-298(27,266-235(344(244)167-65-48-3)205-227(306)274(314)282(266)322)154-103-79-95-136-251(363)329-160-115-184-349(34,35)188-121-192-353(42,43)198-151-255(369)370)287-215(51-6)213(49-4)285(331-287)257(208-141-174-335(175-142-208)162-109-100-124-212(357)123-85-81-105-168-339-230-200-222(301)269(309)277(317)261(230)293(18,19)239(339)127-86-70-66-74-90-131-243-297(26,265-234(343(243)166-64-47-2)204-226(305)273(313)281(265)321)153-102-78-94-135-250(362)328-159-114-183-348(32,33)187-120-191-352(40,41)197-150-254(367)368)286-214(50-5)216(52-7)288(332-286)259(290-218(54-9)220(56-11)292(260)334-290)210-145-178-337(179-146-210)164-112-157-326-248(360)139-98-83-107-170-341-232-202-224(303)271(311)279(319)263(232)295(22,23)241(341)129-88-72-68-76-92-133-245-299(28,267-236(206-228(307)275(315)283(267)323)345(245)172-117-194-355(57-12,58-13)59-14)155-104-80-96-137-252(364)330-161-116-185-350(36,37)189-122-193-354(44,45)199-152-256(371)372;1-29(57)9-17-37-38(18-10-30(2)58)46-26-48-41(21-13-33(5)61)42(22-14-34(6)62)50(55-48)28-52-44(24-16-36(8)64)43(23-15-35(7)63)51(56-52)27-49-40(20-12-32(4)60)39(19-11-31(3)59)47(54-49)25-45(37)53-46/h66-77,86-93,127-134,141-148,174-181,200-207,214,216-217,219,221H,46-65,78-85,94-126,135-140,149-173,182-199H2,1-45H3;25-28,37-38,43-44,54-55H,9-24H2,1-8H3/q+6;/p+12/b285-257-,286-257-,287-258-,288-259-,289-258-,290-259-,291-260-,292-260-;45-25-,46-26-,47-25-,48-26-,49-27-,50-28-,51-27-,52-28-.
What are the key properties of 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one?
3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one has a molecular weight of 8655.72 g/mol, XLogP of 80.13, 181 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2Z)-1-butyl-2-[(2E,4E,6E)-7-[1-[10-[4-[10-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-15-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[10-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]-6-oxodecan-5-yl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-20-[1-[3-[6-[2-[(1E,3E,5E,7Z)-7-[3-[6-[3-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-4,5,6-triiodo-3-methyl-1-[3-(triethylazaniumyl)propyl]indol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]hexanoylamino]propyl]pyridin-1-ium-4-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]-6-oxodecyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-4,5,6-triiodo-3-methylindol-3-yl]hexanoylamino]propyl-[3-[2-carboxyethyl(dimethyl)azaniumyl]propyl]-dimethylazanium;4-[3,7,8,12,13,17,18-heptakis(3-oxobutyl)-2,3,12,13,22,24-hexahydroporphyrin-2-yl]butan-2-one is sourced from PubChem (CID 159324169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).