2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

C60H74N4O17PS4+ — CID 90467682

IUPAC2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCOCC[N+]1=C(/C=C/C=C\C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2N(C)CCCCCC(=O)NCCNC(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C60H73N4O17PS4/c1-59(32-17-39-83(68,69)70,31-15-14-23-55-60(2,33-18-40-84(71,72)73)51-43-48(86(77,78)79)27-30-53(51)64(55)37-38-80-4)50-42-47(85(74,75)76)26-29-52(50)63(3)36-16-8-13-24-56(65)61-34-35-62-57(66)44-25-28-49(58(67)81-5)54(41-44)82(45-19-9-6-10-20-45)46-21-11-7-12-22-46/h6-7,9-12,14-15,19-23,25-31,41-43H,8,13,16-18,24,32-40H2,1-5H3,(H5-,61,62,65,66,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/b23-14+,31-15-
InChIKeyUHAWGVOKNSYFRQ-QPJLPYOBSA-O
MW1282.50 g/mol
LogP6.68
Rot. Bonds32

About 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid

2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (PubChem CID 90467682) has the molecular formula C60H74N4O17PS4+ and a molecular weight of 1282.50 g/mol. Its IUPAC name is 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.

Molecular Properties

Compound Name2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
PubChem CID90467682
Molecular FormulaC60H74N4O17PS4+
Molecular Weight1282.50 g/mol
Exact Mass1281.37
IUPAC Name2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
SMILESCOCC[N+]1=C(/C=C/C=C\C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2N(C)CCCCCC(=O)NCCNC(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C60H73N4O17PS4/c1-59(32-17-39-83(68,69)70,31-15-14-23-55-60(2,33-18-40-84(71,72)73)51-43-48(86(77,78)79)27-30-53(51)64(55)37-38-80-4)50-42-47(85(74,75)76)26-29-52(50)63(3)36-16-8-13-24-56(65)61-34-35-62-57(66)44-25-28-49(58(67)81-5)54(41-44)82(45-19-9-6-10-20-45)46-21-11-7-12-22-46/h6-7,9-12,14-15,19-23,25-31,41-43H,8,13,16-18,24,32-40H2,1-5H3,(H5-,61,62,65,66,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/b23-14+,31-15-
InChIKeyUHAWGVOKNSYFRQ-QPJLPYOBSA-O
XLogP6.68
TPSA317.46 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.50
LogP ≤ 56.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid with MolForge

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Related Compounds

2-[7-[1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 149217634
1-[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-2-[5-[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 163541101
trisodium;1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-3-(3-sulfonatopropyl)indol-1-ium-5-sulfonate
CID 159051354
sodium 2-[7-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
CID 158891071
2-[3-[1-[9-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]-6-oxononyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]prop-2-enylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonic acid
CID 159018968
3-[1-(5-carboxypentyl)-5-(2-methoxyethylcarbamoyl)-2-[(1E,3E,5E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methylindol-1-ium-3-yl]propane-1-sulfonate
CID 139310562
trisodium;(2E)-1-(5-carboxypentyl)-3-(2-methoxyethyl)-2-[(2E,4E)-5-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3-methylindole-5-sulfonate
CID 169424194
2-[5-[1-[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 123360624
1-ethyl-3-methyl-2-[7-[3-methyl-3-[4-oxo-4-(propylamino)butyl]-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-(3-sulfopropyl)indole-5-sulfonic acid
CID 123965784
1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindole-5-sulfonic acid
CID 123899160
6-[2-[7-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123313211
6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 123507391

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The IUPAC name of 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid (CID 90467682) is 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid.
What is the SMILES notation for 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The canonical SMILES for 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is COCC[N+]1=C(/C=C/C=C\C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc2N(C)CCCCCC(=O)NCCNC(=O)c2ccc(C(=O)OC)c(P(c3ccccc3)c3ccccc3)c2)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
The InChIKey is UHAWGVOKNSYFRQ-QPJLPYOBSA-O. The full InChI is InChI=1S/C60H73N4O17PS4/c1-59(32-17-39-83(68,69)70,31-15-14-23-55-60(2,33-18-40-84(71,72)73)51-43-48(86(77,78)79)27-30-53(51)64(55)37-38-80-4)50-42-47(85(74,75)76)26-29-52(50)63(3)36-16-8-13-24-56(65)61-34-35-62-57(66)44-25-28-49(58(67)81-5)54(41-44)82(45-19-9-6-10-20-45)46-21-11-7-12-22-46/h6-7,9-12,14-15,19-23,25-31,41-43H,8,13,16-18,24,32-40H2,1-5H3,(H5-,61,62,65,66,68,69,70,71,72,73,74,75,76,77,78,79)/p+1/b23-14+,31-15-.
What are the key properties of 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid?
2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid has a molecular weight of 1282.50 g/mol, XLogP of 6.68, 32 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3Z)-5-[2-[[6-[2-[(3-diphenylphosphanyl-4-methoxycarbonylbenzoyl)amino]ethylamino]-6-oxohexyl]-methylamino]-5-sulfophenyl]-5-methyl-8-sulfoocta-1,3-dienyl]-1-(2-methoxyethyl)-3-methyl-3-(3-sulfopropyl)indol-1-ium-5-sulfonic acid is sourced from PubChem (CID 90467682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).