4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C55H62N3O8S3+ — CID 123502183

About 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 123502183) has the molecular formula C55H62N3O8S3+ and a molecular weight of 989.31 g/mol. Its IUPAC name is 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 123502183
• Molecular Formula: C55H62N3O8S3+
• Molecular Weight: 989.31 g/mol
• Exact Mass: 988.37
• IUPAC Name: 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CCOC(=O)C1CC(=CC=C2N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(Sc2ccc(N)cc2)=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1
• InChI: InChI=1S/C55H61N3O8S3/c1-6-66-53(59)41-35-39(21-29-48-54(2,3)50-44-17-9-7-15-37(44)19-27-46(50)57(48)31-11-13-33-68(60,61)62)52(67-43-25-23-42(56)24-26-43)40(36-41)22-30-49-55(4,5)51-45-18-10-8-16-38(45)20-28-47(51)58(49)32-12-14-34-69(63,64)65/h7-10,15-30,41H,6,11-14,31-36,56H2,1-5H3,(H-,60,61,62,63,64,65)/p+1
• InChIKey: IPMNEQCKKSPGIZ-UHFFFAOYSA-O
• XLogP: 11.47
• TPSA: 167.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.31
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 123502183) is 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CCOC(=O)C1CC(=CC=C2N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(Sc2ccc(N)cc2)=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C1.

What is the InChIKey of 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is IPMNEQCKKSPGIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H61N3O8S3/c1-6-66-53(59)41-35-39(21-29-48-54(2,3)50-44-17-9-7-15-37(44)19-27-46(50)57(48)31-11-13-33-68(60,61)62)52(67-43-25-23-42(56)24-26-43)40(36-41)22-30-49-55(4,5)51-45-18-10-8-16-38(45)20-28-47(51)58(49)32-12-14-34-69(63,64)65/h7-10,15-30,41H,6,11-14,31-36,56H2,1-5H3,(H-,60,61,62,63,64,65)/p+1.

What are the key properties of 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 989.31 g/mol, XLogP of 11.47, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-(4-aminophenyl)sulfanyl-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 123502183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).