3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium

C246H306I24N22O12+10 — CID 157124882

IUPAC3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium
SMILESCCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNC(=O)CCCCC[n+]3cccc(-c4c5nc(c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6[nH]c(c(CC)c6CC)c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC[N+](CC)(CC)CC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)c7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)c3)c3cc(I)c(I)c(I)c3C2(C)C)N(CCC[N+](CC)(CC)CC)c2cc(I)c(I)c(I)c21
InChIInChI=1S/C246H296I24N22O12/c1-30-47-105-170(238(303)304)246(29)194(290(143-100-145-292(44-15,45-16)46-17)186-153-178(254)221(262)229(270)213(186)246)113-76-61-53-57-72-109-190-242(24,25)209-182(149-174(250)217(258)225(209)266)286(190)141-98-127-274-198(296)117-80-68-90-131-282-135-94-104-161(157-282)205-236-168(39-10)166(37-8)234(277-236)202(158-101-91-132-279(154-158)128-87-65-77-114-195(293)271-124-95-138-283-179-146-171(247)214(255)222(263)206(179)239(18,19)187(283)106-69-54-50-58-73-110-191-243(26,121-84-62-81-118-199(297)298)210-183(287(191)136-48-31-2)150-175(251)218(259)226(210)267)230-162(33-4)164(35-6)232(275-230)204(160-103-93-134-281(156-160)130-89-67-79-116-197(295)273-126-97-140-285-181-148-173(249)216(257)224(265)208(181)241(22,23)189(285)108-71-56-52-60-75-112-193-245(28,123-86-64-83-120-201(301)302)212-185(152-177(253)220(261)228(212)269)289(193)142-99-144-291(41-12,42-13)43-14)233-165(36-7)163(34-5)231(276-233)203(235-167(38-9)169(40-11)237(205)278-235)159-102-92-133-280(155-159)129-88-66-78-115-196(294)272-125-96-139-284-180-147-172(248)215(256)223(264)207(180)240(20,21)188(284)107-70-55-51-59-74-111-192-244(27,122-85-63-82-119-200(299)300)211-184(288(192)137-49-32-3)151-176(252)219(260)227(211)268/h50-61,69-76,91-94,101-104,106-113,132-135,146-157,162,164,167,169-170H,30-49,62-68,77-90,95-100,105,114-131,136-145H2,1-29H3/p+10
InChIKeyAIJVMXPLFCHGPZ-UHFFFAOYSA-X
MW6808.99 g/mol
LogP66.29
Rot. Bonds111

About 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium

3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium (PubChem CID 157124882) has the molecular formula C246H306I24N22O12+10 and a molecular weight of 6808.99 g/mol. Its IUPAC name is 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium.

Molecular Properties

Compound Name3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium
PubChem CID157124882
Molecular FormulaC246H306I24N22O12+10
Molecular Weight6808.99 g/mol
Exact Mass6806.10
IUPAC Name3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium
SMILESCCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNC(=O)CCCCC[n+]3cccc(-c4c5nc(c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6[nH]c(c(CC)c6CC)c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC[N+](CC)(CC)CC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)c7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)c3)c3cc(I)c(I)c(I)c3C2(C)C)N(CCC[N+](CC)(CC)CC)c2cc(I)c(I)c(I)c21
InChIInChI=1S/C246H296I24N22O12/c1-30-47-105-170(238(303)304)246(29)194(290(143-100-145-292(44-15,45-16)46-17)186-153-178(254)221(262)229(270)213(186)246)113-76-61-53-57-72-109-190-242(24,25)209-182(149-174(250)217(258)225(209)266)286(190)141-98-127-274-198(296)117-80-68-90-131-282-135-94-104-161(157-282)205-236-168(39-10)166(37-8)234(277-236)202(158-101-91-132-279(154-158)128-87-65-77-114-195(293)271-124-95-138-283-179-146-171(247)214(255)222(263)206(179)239(18,19)187(283)106-69-54-50-58-73-110-191-243(26,121-84-62-81-118-199(297)298)210-183(287(191)136-48-31-2)150-175(251)218(259)226(210)267)230-162(33-4)164(35-6)232(275-230)204(160-103-93-134-281(156-160)130-89-67-79-116-197(295)273-126-97-140-285-181-148-173(249)216(257)224(265)208(181)241(22,23)189(285)108-71-56-52-60-75-112-193-245(28,123-86-64-83-120-201(301)302)212-185(152-177(253)220(261)228(212)269)289(193)142-99-144-291(41-12,42-13)43-14)233-165(36-7)163(34-5)231(276-233)203(235-167(38-9)169(40-11)237(205)278-235)159-102-92-133-280(155-159)129-88-66-78-115-196(294)272-125-96-139-284-180-147-172(248)215(256)223(264)207(180)240(20,21)188(284)107-70-55-51-59-74-111-192-244(27,122-85-63-82-119-200(299)300)211-184(288(192)137-49-32-3)151-176(252)219(260)227(211)268/h50-61,69-76,91-94,101-104,106-113,132-135,146-157,162,164,167,169-170H,30-49,62-68,77-90,95-100,105,114-131,136-145H2,1-29H3/p+10
InChIKeyAIJVMXPLFCHGPZ-UHFFFAOYSA-X
XLogP66.29
TPSA363.48 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds111
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006808.99
LogP ≤ 566.29
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium?
The IUPAC name of 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium (CID 157124882) is 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium.
What is the SMILES notation for 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium?
The canonical SMILES for 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium is CCCCC(C(=O)O)C1(C)/C(=C/C=C/C=C/C=C/C2=[N+](CCCNC(=O)CCCCC[n+]3cccc(-c4c5nc(c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCCC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6[nH]c(c(CC)c6CC)c(-c6ccc[n+](CCCCCC(=O)NCCC[N+]7=C(/C=C/C=C/C=C/C=C8\N(CCC[N+](CC)(CC)CC)c9cc(I)c(I)c(I)c9C8(C)CCCCCC(=O)O)C(C)(C)c8c7cc(I)c(I)c8I)c6)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[N+]8=C(/C=C/C=C/C=C/C=C9\N(CCCC)c%10cc(I)c(I)c(I)c%10C9(C)CCCCCC(=O)O)C(C)(C)c9c8cc(I)c(I)c9I)c7)c7[nH]c4c(CC)c7CC)C(CC)C6CC)C(CC)C5CC)c3)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-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium?
The InChIKey is AIJVMXPLFCHGPZ-UHFFFAOYSA-X. The full InChI is InChI=1S/C246H296I24N22O12/c1-30-47-105-170(238(303)304)246(29)194(290(143-100-145-292(44-15,45-16)46-17)186-153-178(254)221(262)229(270)213(186)246)113-76-61-53-57-72-109-190-242(24,25)209-182(149-174(250)217(258)225(209)266)286(190)141-98-127-274-198(296)117-80-68-90-131-282-135-94-104-161(157-282)205-236-168(39-10)166(37-8)234(277-236)202(158-101-91-132-279(154-158)128-87-65-77-114-195(293)271-124-95-138-283-179-146-171(247)214(255)222(263)206(179)239(18,19)187(283)106-69-54-50-58-73-110-191-243(26,121-84-62-81-118-199(297)298)210-183(287(191)136-48-31-2)150-175(251)218(259)226(210)267)230-162(33-4)164(35-6)232(275-230)204(160-103-93-134-281(156-160)130-89-67-79-116-197(295)273-126-97-140-285-181-148-173(249)216(257)224(265)208(181)241(22,23)189(285)108-71-56-52-60-75-112-193-245(28,123-86-64-83-120-201(301)302)212-185(152-177(253)220(261)228(212)269)289(193)142-99-144-291(41-12,42-13)43-14)233-165(36-7)163(34-5)231(276-233)203(235-167(38-9)169(40-11)237(205)278-235)159-102-92-133-280(155-159)129-88-66-78-115-196(294)272-125-96-139-284-180-147-172(248)215(256)223(264)207(180)240(20,21)188(284)107-70-55-51-59-74-111-192-244(27,122-85-63-82-119-200(299)300)211-184(288(192)137-49-32-3)151-176(252)219(260)227(211)268/h50-61,69-76,91-94,101-104,106-113,132-135,146-157,162,164,167,169-170H,30-49,62-68,77-90,95-100,105,114-131,136-145H2,1-29H3/p+10.
What are the key properties of 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium?
3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium has a molecular weight of 6808.99 g/mol, XLogP of 66.29, 111 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(2E,4E,6E)-7-[1-[3-[6-[3-[10,20-bis[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[1-butyl-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-2-ylidene]hepta-1,3,5-trienyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-1-yl]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-15-[1-[6-[3-[2-[(1E,3E,5E,7Z)-7-[3-(1-carboxypentyl)-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]propylamino]-6-oxohexyl]pyridin-1-ium-3-yl]-2,3,7,8,12,13,17,18-octaethyl-2,3,12,13,22,24-hexahydroporphyrin-5-yl]pyridin-1-ium-1-yl]hexanoylamino]propyl]-4,5,6-triiodo-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(5-carboxypentyl)-4,5,6-triiodo-3-methylindol-1-yl]propyl-triethylazanium is sourced from PubChem (CID 157124882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).