6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid

C50H70ClN2O13S3+ — CID 123576795

About 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid

6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid (PubChem CID 123576795) has the molecular formula C50H70ClN2O13S3+ and a molecular weight of 1038.76 g/mol. Its IUPAC name is 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123576795
• Molecular Formula: C50H70ClN2O13S3+
• Molecular Weight: 1038.76 g/mol
• Exact Mass: 1037.37
• IUPAC Name: 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCC1(C)C(C=CC2=C(Cl)C(=CC=C3N(C(C)(C)CCOC(C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)CCC2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)OC)cc21
• InChI: InChI=1S/C50H69ClN2O13S3/c1-47(2,3)66-31-27-48(4,5)53-42-23-20-37(68(59,60)61)33-40(42)49(6,26-14-32-67(56,57)58)44(53)25-19-36-16-13-15-35(46(36)51)18-24-43-50(7,28-30-64-8)39-34-38(69(62,63)65-9)21-22-41(39)52(43)29-12-10-11-17-45(54)55/h18-25,33-34H,10-17,26-32H2,1-9H3,(H2-,54,55,56,57,58,59,60,61)/p+1
• InChIKey: LVHRJULRZKCVJY-UHFFFAOYSA-O
• XLogP: 9.78
• TPSA: 214.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.76
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid (CID 123576795) is 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid is COCCC1(C)C(C=CC2=C(Cl)C(=CC=C3N(C(C)(C)CCOC(C)(C)C)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)CCC2)=[N+](CCCCCC(=O)O)c2ccc(S(=O)(=O)OC)cc21.

What is the InChIKey of 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid?

The InChIKey is LVHRJULRZKCVJY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H69ClN2O13S3/c1-47(2,3)66-31-27-48(4,5)53-42-23-20-37(68(59,60)61)33-40(42)49(6,26-14-32-67(56,57)58)44(53)25-19-36-16-13-15-35(46(36)51)18-24-43-50(7,28-30-64-8)39-34-38(69(62,63)65-9)21-22-41(39)52(43)29-12-10-11-17-45(54)55/h18-25,33-34H,10-17,26-32H2,1-9H3,(H2-,54,55,56,57,58,59,60,61)/p+1.

What are the key properties of 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid?

6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid has a molecular weight of 1038.76 g/mol, XLogP of 9.78, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[2-[2-chloro-3-[2-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-(2-methoxyethyl)-5-methoxysulfonyl-3-methylindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123576795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).