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

C67H82N4O19PS4+ — CID 149217634

IUPAC2-[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
SMILESCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C67H81N4O19PS4/c1-66(34-19-45-92(75,76)77)56-48-53(94(81,82)83)29-32-58(56)70(38-18-10-17-27-63(72)68-36-37-69-64(73)50-28-31-55(65(74)88-4)60(47-50)91(51-21-11-8-12-22-51)52-23-13-9-14-24-52)61(66)25-15-6-5-7-16-26-62-67(2,35-20-46-93(78,79)80)57-49-54(95(84,85)86)30-33-59(57)71(62)39-40-89-43-44-90-42-41-87-3/h5-9,11-16,21-26,28-33,47-49H,10,17-20,27,34-46H2,1-4H3,(H5-,68,69,72,73,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
InChIKeyXHUSRUNZWXYZMZ-UHFFFAOYSA-O
MW1406.64 g/mol
LogP7.53
Rot. Bonds37

About 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

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 (PubChem CID 149217634) has the molecular formula C67H82N4O19PS4+ and a molecular weight of 1406.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID149217634
Molecular FormulaC67H82N4O19PS4+
Molecular Weight1406.64 g/mol
Exact Mass1405.42
IUPAC Name2-[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
SMILESCOCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
InChIInChI=1S/C67H81N4O19PS4/c1-66(34-19-45-92(75,76)77)56-48-53(94(81,82)83)29-32-58(56)70(38-18-10-17-27-63(72)68-36-37-69-64(73)50-28-31-55(65(74)88-4)60(47-50)91(51-21-11-8-12-22-51)52-23-13-9-14-24-52)61(66)25-15-6-5-7-16-26-62-67(2,35-20-46-93(78,79)80)57-49-54(95(84,85)86)30-33-59(57)71(62)39-40-89-43-44-90-42-41-87-3/h5-9,11-16,21-26,28-33,47-49H,10,17-20,27,34-46H2,1-4H3,(H5-,68,69,72,73,75,76,77,78,79,80,81,82,83,84,85,86)/p+1
InChIKeyXHUSRUNZWXYZMZ-UHFFFAOYSA-O
XLogP7.53
TPSA335.92 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds37
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001406.64
LogP ≤ 57.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

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-[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 with MolForge

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Related Compounds

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
6-[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-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 123952892
6-[2-[5-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 76532001
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
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
trisodium;6-[2-[3-[1-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
CID 131732059
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
6-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-2-[7-[3-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
CID 136596894
6-[2-[(1E,3E,5E)-5-[1-ethyl-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]penta-1,3-dienyl]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 90386284
6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 123417795

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCOCCOCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCNC(=O)c3ccc(C(=O)OC)c(P(c4ccccc4)c4ccccc4)c3)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.
What is the InChIKey of 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?
The InChIKey is XHUSRUNZWXYZMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C67H81N4O19PS4/c1-66(34-19-45-92(75,76)77)56-48-53(94(81,82)83)29-32-58(56)70(38-18-10-17-27-63(72)68-36-37-69-64(73)50-28-31-55(65(74)88-4)60(47-50)91(51-21-11-8-12-22-51)52-23-13-9-14-24-52)61(66)25-15-6-5-7-16-26-62-67(2,35-20-46-93(78,79)80)57-49-54(95(84,85)86)30-33-59(57)71(62)39-40-89-43-44-90-42-41-87-3/h5-9,11-16,21-26,28-33,47-49H,10,17-20,27,34-46H2,1-4H3,(H5-,68,69,72,73,75,76,77,78,79,80,81,82,83,84,85,86)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1406.64 g/mol, XLogP of 7.53, 37 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149217634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).