6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C40H50ClN2O12S3+ — CID 122625960

About 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 122625960) has the molecular formula C40H50ClN2O12S3+ and a molecular weight of 882.50 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 122625960
• Molecular Formula: C40H50ClN2O12S3+
• Molecular Weight: 882.50 g/mol
• Exact Mass: 881.22
• IUPAC Name: 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)CCC2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C40H49ClN2O12S3/c1-39(20-8-24-56(46,47)48)31-25-29(57(49,50)51)14-16-33(31)42-35(39)18-12-27-9-7-10-28(38(27)41)13-19-36-40(2,21-23-55-3)32-26-30(58(52,53)54)15-17-34(32)43(36)22-6-4-5-11-37(44)45/h12-19,25-26H,4-11,20-24H2,1-3H3,(H4,44,45,46,47,48,49,50,51,52,53,54)/p+1
• InChIKey: DBPVRDMNMYVEOW-UHFFFAOYSA-O
• XLogP: 7.31
• TPSA: 224.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	882.50
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 122625960) is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is COCCC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)CCC2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is DBPVRDMNMYVEOW-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49ClN2O12S3/c1-39(20-8-24-56(46,47)48)31-25-29(57(49,50)51)14-16-33(31)42-35(39)18-12-27-9-7-10-28(38(27)41)13-19-36-40(2,21-23-55-3)32-26-30(58(52,53)54)15-17-34(32)43(36)22-6-4-5-11-37(44)45/h12-19,25-26H,4-11,20-24H2,1-3H3,(H4,44,45,46,47,48,49,50,51,52,53,54)/p+1.

What are the key properties of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 882.50 g/mol, XLogP of 7.31, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[3-methyl-5-sulfo-3-(3-sulfopropyl)-1H-indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 122625960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).