(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

C43H43N2O10S2+ — CID 87871108

IUPAC(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
SMILESCOC(=O)c1ccc(CN2/C(=C\C=C\C=C\C3=[N+](Cc4ccc(C(=O)OC)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C43H42N2O10S2/c1-42(2)34-24-32(56(48,49)50)20-22-36(34)44(26-28-12-16-30(17-13-28)40(46)54-5)38(42)10-8-7-9-11-39-43(3,4)35-25-33(57(51,52)53)21-23-37(35)45(39)27-29-14-18-31(19-15-29)41(47)55-6/h7-25H,26-27H2,1-6H3,(H-,48,49,50,51,52,53)/p+1
InChIKeyYMZNVISWNWMAEV-UHFFFAOYSA-O
MW811.96 g/mol
LogP7.32
Rot. Bonds11

About (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid

(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (PubChem CID 87871108) has the molecular formula C43H43N2O10S2+ and a molecular weight of 811.96 g/mol. Its IUPAC name is (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

Compound Name(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
PubChem CID87871108
Molecular FormulaC43H43N2O10S2+
Molecular Weight811.96 g/mol
Exact Mass811.24
IUPAC Name(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
SMILESCOC(=O)c1ccc(CN2/C(=C\C=C\C=C\C3=[N+](Cc4ccc(C(=O)OC)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1
InChIInChI=1S/C43H42N2O10S2/c1-42(2)34-24-32(56(48,49)50)20-22-36(34)44(26-28-12-16-30(17-13-28)40(46)54-5)38(42)10-8-7-9-11-39-43(3,4)35-25-33(57(51,52)53)21-23-37(35)45(39)27-29-14-18-31(19-15-29)41(47)55-6/h7-25H,26-27H2,1-6H3,(H-,48,49,50,51,52,53)/p+1
InChIKeyYMZNVISWNWMAEV-UHFFFAOYSA-O
XLogP7.32
TPSA167.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.96
LogP ≤ 57.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

potassium 1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-2-[3-[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101462579
4-[[2-[(1E,3E,5E)-5-[3,3-dimethyl-5-sulfo-1-(4-sulfobutyl)indol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]methyl]benzoic acid
CID 177490381
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
1-but-3-enyl-2-[5-[1-[2-(1,3-dioxolan-2-yl)ethyl]-5-methoxycarbonyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonic acid
CID 149367491
(2E)-1-(3-acetylsulfanylpropyl)-2-[(2E,4E)-5-[1-(3-acetylsulfanylpropyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid
CID 10147246
dipotassium;(2E)-1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-2-[(E)-3-[1-[[4-(2-methoxy-2-oxoethyl)phenyl]methyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 59576257
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
(2E)-2-[(2E,4E)-5-[5-carboxy-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-1-(2-methoxy-2-oxoethyl)-3,3-dimethylindole-5-carboxylic acid
CID 59971037
1-[(4-carboxyphenyl)methyl]-2-[(Z)-[3-[(Z)-[1-[(4-carboxyphenyl)methyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 177384292
potassium;1-[[4-(1-carboxyethyl)phenyl]methyl]-2-[5-[1-[[4-(1-carboxyethyl)phenyl]methyl]-3,3-dimethyl-5H-indol-1-ium-5-id-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonate;sulfur trioxide
CID 158894743
disodium;(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
CID 140513808
(2Z)-2-[(2E,4E)-5-[1-(5-carboxypentyl)-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonate
CID 91811031

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The IUPAC name of (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid (CID 87871108) is (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid.
What is the SMILES notation for (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The canonical SMILES for (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is COC(=O)c1ccc(CN2/C(=C\C=C\C=C\C3=[N+](Cc4ccc(C(=O)OC)cc4)c4ccc(S(=O)(=O)O)cc4C3(C)C)C(C)(C)c3cc(S(=O)(=O)O)ccc32)cc1.
What is the InChIKey of (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
The InChIKey is YMZNVISWNWMAEV-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H42N2O10S2/c1-42(2)34-24-32(56(48,49)50)20-22-36(34)44(26-28-12-16-30(17-13-28)40(46)54-5)38(42)10-8-7-9-11-39-43(3,4)35-25-33(57(51,52)53)21-23-37(35)45(39)27-29-14-18-31(19-15-29)41(47)55-6/h7-25H,26-27H2,1-6H3,(H-,48,49,50,51,52,53)/p+1.
What are the key properties of (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid?
(2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 811.96 g/mol, XLogP of 7.32, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(4-methoxycarbonylphenyl)methyl]-2-[(2E,4E)-5-[1-[(4-methoxycarbonylphenyl)methyl]-3,3-dimethyl-5-sulfoindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 87871108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).