3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

C48H55N2O8S3+ — CID 72521911

About 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid

3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (PubChem CID 72521911) has the molecular formula C48H55N2O8S3+ and a molecular weight of 884.17 g/mol. Its IUPAC name is 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• PubChem CID: 72521911
• Molecular Formula: C48H55N2O8S3+
• Molecular Weight: 884.17 g/mol
• Exact Mass: 883.31
• IUPAC Name: 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid
• SMILES: CCOC(=O)C1CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(SC)=C(C=CC2=[N+](CCCSOOO)c3ccc4ccccc4c3C2(C)C)C1
• InChI: InChI=1S/C48H54N2O8S3/c1-7-56-46(51)36-30-34(20-24-41-47(2,3)43-37-16-10-8-14-32(37)18-22-39(43)49(41)26-12-28-60-58-57-52)45(59-6)35(31-36)21-25-42-48(4,5)44-38-17-11-9-15-33(38)19-23-40(44)50(42)27-13-29-61(53,54)55/h8-11,14-25,36H,7,12-13,26-31H2,1-6H3,(H-,52,53,54,55)/p+1
• InChIKey: OOQBPKBIOWBBBU-UHFFFAOYSA-O
• XLogP: 10.86
• TPSA: 125.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.17
LogP ≤ 5	10.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', '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 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The IUPAC name of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid (CID 72521911) is 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid.

What is the SMILES notation for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The canonical SMILES for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is CCOC(=O)C1CC(=CC=C2N(CCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)C(SC)=C(C=CC2=[N+](CCCSOOO)c3ccc4ccccc4c3C2(C)C)C1.

What is the InChIKey of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

The InChIKey is OOQBPKBIOWBBBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H54N2O8S3/c1-7-56-46(51)36-30-34(20-24-41-47(2,3)43-37-16-10-8-14-32(37)18-22-39(43)49(41)26-12-28-60-58-57-52)45(59-6)35(31-36)21-25-42-48(4,5)44-38-17-11-9-15-33(38)19-23-40(44)50(42)27-13-29-61(53,54)55/h8-11,14-25,36H,7,12-13,26-31H2,1-6H3,(H-,52,53,54,55)/p+1.

What are the key properties of 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid?

3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid has a molecular weight of 884.17 g/mol, XLogP of 10.86, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[3-[2-[1,1-dimethyl-3-[3-(trioxidanylsulfanyl)propyl]benzo[e]indol-3-ium-2-yl]ethenyl]-5-ethoxycarbonyl-2-methylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 72521911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).