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-(5-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 157481705

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-(5-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
SMILESCCCCN1/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(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)c6[nH]c(c(CC)c6CC)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)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[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)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)C(C)(CCCCCC(=O)O)c2c1cc(I)c(I)c2I
InChIInChI=1S/C246H296I24N22O12/c1-29-45-137-287-183-151-175(251)219(259)227(267)211(183)243(25,121-83-59-79-117-199(297)298)191(287)109-71-55-47-51-67-105-187-239(17,18)207-179(147-171(247)215(255)223(207)263)283(187)139-95-125-271-195(293)113-75-63-87-129-279-133-91-101-159(155-279)203-231-163(31-3)167(35-7)235(275-231)205(161-103-93-135-281(157-161)131-89-65-77-115-197(295)273-127-97-141-285-181-149-173(249)217(257)225(265)209(181)241(21,22)189(285)107-69-53-49-57-73-111-193-245(27,123-85-61-81-119-201(301)302)213-185(153-177(253)221(261)229(213)269)289(193)143-99-145-291(39-11,40-12)41-13)237-169(37-9)165(33-5)233(277-237)204(160-102-92-134-280(156-160)130-88-64-76-114-196(294)272-126-96-140-284-180-148-172(248)216(256)224(264)208(180)240(19,20)188(284)106-68-52-48-56-72-110-192-244(26,122-84-60-80-118-200(299)300)212-184(288(192)138-46-30-2)152-176(252)220(260)228(212)268)234-166(34-6)170(38-10)238(278-234)206(236-168(36-8)164(32-4)232(203)276-236)162-104-94-136-282(158-162)132-90-66-78-116-198(296)274-128-98-142-286-182-150-174(250)218(258)226(266)210(182)242(23,24)190(286)108-70-54-50-58-74-112-194-246(28,124-86-62-82-120-202(303)304)214-186(154-178(254)222(262)230(214)270)290(194)144-100-146-292(42-14,43-15)44-16/h47-58,67-74,91-94,101-112,133-136,147-158,163,166-167,170H,29-46,59-66,75-90,95-100,113-132,137-146H2,1-28H3/p+10
InChIKeyBWFSZUSOCQUHFM-UHFFFAOYSA-X
MW6808.99 g/mol
LogP66.44
Rot. Bonds112

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-(5-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-(5-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 157481705) 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-(5-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-(5-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 CID157481705
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-(5-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
SMILESCCCCN1/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(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)c6[nH]c(c(CC)c6CC)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)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[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)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)C(C)(CCCCCC(=O)O)c2c1cc(I)c(I)c2I
InChIInChI=1S/C246H296I24N22O12/c1-29-45-137-287-183-151-175(251)219(259)227(267)211(183)243(25,121-83-59-79-117-199(297)298)191(287)109-71-55-47-51-67-105-187-239(17,18)207-179(147-171(247)215(255)223(207)263)283(187)139-95-125-271-195(293)113-75-63-87-129-279-133-91-101-159(155-279)203-231-163(31-3)167(35-7)235(275-231)205(161-103-93-135-281(157-161)131-89-65-77-115-197(295)273-127-97-141-285-181-149-173(249)217(257)225(265)209(181)241(21,22)189(285)107-69-53-49-57-73-111-193-245(27,123-85-61-81-119-201(301)302)213-185(153-177(253)221(261)229(213)269)289(193)143-99-145-291(39-11,40-12)41-13)237-169(37-9)165(33-5)233(277-237)204(160-102-92-134-280(156-160)130-88-64-76-114-196(294)272-126-96-140-284-180-148-172(248)216(256)224(264)208(180)240(19,20)188(284)106-68-52-48-56-72-110-192-244(26,122-84-60-80-118-200(299)300)212-184(288(192)138-46-30-2)152-176(252)220(260)228(212)268)234-166(34-6)170(38-10)238(278-234)206(236-168(36-8)164(32-4)232(203)276-236)162-104-94-136-282(158-162)132-90-66-78-116-198(296)274-128-98-142-286-182-150-174(250)218(258)226(266)210(182)242(23,24)190(286)108-70-54-50-58-74-112-194-246(28,124-86-62-82-120-202(303)304)214-186(154-178(254)222(262)230(214)270)290(194)144-100-146-292(42-14,43-15)44-16/h47-58,67-74,91-94,101-112,133-136,147-158,163,166-167,170H,29-46,59-66,75-90,95-100,113-132,137-146H2,1-28H3/p+10
InChIKeyBWFSZUSOCQUHFM-UHFFFAOYSA-X
XLogP66.44
TPSA363.48 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds112
Heavy Atoms304
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006808.99
LogP ≤ 566.44
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-(5-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-(5-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-(5-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 157481705) 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-(5-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-(5-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-(5-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 CCCCN1/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(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)c6[nH]c(c(CC)c6CC)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)c6nc(c(-c7ccc[n+](CCCCCC(=O)NCCC[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)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)C(C)(CCCCCC(=O)O)c2c1cc(I)c(I)c2I.
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-(5-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 BWFSZUSOCQUHFM-UHFFFAOYSA-X. The full InChI is InChI=1S/C246H296I24N22O12/c1-29-45-137-287-183-151-175(251)219(259)227(267)211(183)243(25,121-83-59-79-117-199(297)298)191(287)109-71-55-47-51-67-105-187-239(17,18)207-179(147-171(247)215(255)223(207)263)283(187)139-95-125-271-195(293)113-75-63-87-129-279-133-91-101-159(155-279)203-231-163(31-3)167(35-7)235(275-231)205(161-103-93-135-281(157-161)131-89-65-77-115-197(295)273-127-97-141-285-181-149-173(249)217(257)225(265)209(181)241(21,22)189(285)107-69-53-49-57-73-111-193-245(27,123-85-61-81-119-201(301)302)213-185(153-177(253)221(261)229(213)269)289(193)143-99-145-291(39-11,40-12)41-13)237-169(37-9)165(33-5)233(277-237)204(160-102-92-134-280(156-160)130-88-64-76-114-196(294)272-126-96-140-284-180-148-172(248)216(256)224(264)208(180)240(19,20)188(284)106-68-52-48-56-72-110-192-244(26,122-84-60-80-118-200(299)300)212-184(288(192)138-46-30-2)152-176(252)220(260)228(212)268)234-166(34-6)170(38-10)238(278-234)206(236-168(36-8)164(32-4)232(203)276-236)162-104-94-136-282(158-162)132-90-66-78-116-198(296)274-128-98-142-286-182-150-174(250)218(258)226(266)210(182)242(23,24)190(286)108-70-54-50-58-74-112-194-246(28,124-86-62-82-120-202(303)304)214-186(154-178(254)222(262)230(214)270)290(194)144-100-146-292(42-14,43-15)44-16/h47-58,67-74,91-94,101-112,133-136,147-158,163,166-167,170H,29-46,59-66,75-90,95-100,113-132,137-146H2,1-28H3/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-(5-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-(5-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 66.44, 112 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-(5-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 157481705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).