6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

C49H63N2O8S2+ — CID 158067341

IUPAC6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCC2=C/C=C\C=C/C=C2)c2ccccc21
InChIInChI=1S/C49H62N2O8S2/c1-4-5-18-33-48(2)41-26-16-17-27-43(41)51(36-22-25-39-23-11-7-6-8-12-24-39)45(48)28-13-9-14-29-46-49(3,34-19-21-37-60(54,55)56)42-38-40(61(57,58)59)31-32-44(42)50(46)35-20-10-15-30-47(52)53/h6-9,11-14,16-17,23-24,26-29,31-32,38H,4-5,10,15,18-22,25,30,33-37H2,1-3H3,(H2-,52,53,54,55,56,57,58,59)/p+1/b7-6-,8-6-,11-7-,12-8?,23-11?,24-12?,39-23?,39-24?
InChIKeyGFWOIKFAWDCARQ-YOCLCTDFSA-O
MW872.18 g/mol
LogP10.74
Rot. Bonds23

About 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid

6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (PubChem CID 158067341) has the molecular formula C49H63N2O8S2+ and a molecular weight of 872.18 g/mol. Its IUPAC name is 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
PubChem CID158067341
Molecular FormulaC49H63N2O8S2+
Molecular Weight872.18 g/mol
Exact Mass871.40
IUPAC Name6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid
SMILESCCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCC2=C/C=C\C=C/C=C2)c2ccccc21
InChIInChI=1S/C49H62N2O8S2/c1-4-5-18-33-48(2)41-26-16-17-27-43(41)51(36-22-25-39-23-11-7-6-8-12-24-39)45(48)28-13-9-14-29-46-49(3,34-19-21-37-60(54,55)56)42-38-40(61(57,58)59)31-32-44(42)50(46)35-20-10-15-30-47(52)53/h6-9,11-14,16-17,23-24,26-29,31-32,38H,4-5,10,15,18-22,25,30,33-37H2,1-3H3,(H2-,52,53,54,55,56,57,58,59)/p+1/b7-6-,8-6-,11-7-,12-8?,23-11?,24-12?,39-23?,39-24?
InChIKeyGFWOIKFAWDCARQ-YOCLCTDFSA-O
XLogP10.74
TPSA152.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.18
LogP ≤ 510.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(E)-3-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]prop-2-enylidene]-1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-3-(4-sulfobutyl)indole-5-sulfonic acid
CID 158226307
6-[2-[7-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]hexanoic acid
CID 73223990
4-[2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-1-(4-sulfobutyl)indol-1-ium-3-yl]butanoic acid
CID 54055848
6-[2-[(1E,3E,5E,7E)-7-[1-ethyl-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-5-hydroxy-3-methyl-3-(4-sulfobutyl)indol-1-ium-1-yl]hexanoic acid
CID 135161628
4-[3-(3-carboxypropyl)-2-[7-[3-(3-carboxypropyl)-3-methyl-1-(4-sulfobutyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3-methylindol-1-yl]butane-1-sulfonate
CID 172762435
CID 58084000
CID 58084000
6-[2-[5-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]hexanoic acid
CID 90699822
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-[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
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-[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 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The IUPAC name of 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid (CID 158067341) is 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid.
What is the SMILES notation for 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The canonical SMILES for 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is CCCCCC1(C)C(/C=C/C=C/C=C2/N(CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCCS(=O)(=O)O)=[N+](CCCC2=C/C=C\C=C/C=C2)c2ccccc21.
What is the InChIKey of 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
The InChIKey is GFWOIKFAWDCARQ-YOCLCTDFSA-O. The full InChI is InChI=1S/C49H62N2O8S2/c1-4-5-18-33-48(2)41-26-16-17-27-43(41)51(36-22-25-39-23-11-7-6-8-12-24-39)45(48)28-13-9-14-29-46-49(3,34-19-21-37-60(54,55)56)42-38-40(61(57,58)59)31-32-44(42)50(46)35-20-10-15-30-47(52)53/h6-9,11-14,16-17,23-24,26-29,31-32,38H,4-5,10,15,18-22,25,30,33-37H2,1-3H3,(H2-,52,53,54,55,56,57,58,59)/p+1/b7-6-,8-6-,11-7-,12-8?,23-11?,24-12?,39-23?,39-24?.
What are the key properties of 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid?
6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid has a molecular weight of 872.18 g/mol, XLogP of 10.74, 23 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-2-[(2E,4E)-5-[1-[3-(cyclooctatetraenyl)propyl]-3-methyl-3-pentylindol-1-ium-2-yl]penta-2,4-dienylidene]-3-methyl-5-sulfo-3-(4-sulfobutyl)indol-1-yl]hexanoic acid is sourced from PubChem (CID 158067341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).