4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

C51H61N2O6S+ — CID 129092184

About 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid

4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (PubChem CID 129092184) has the molecular formula C51H61N2O6S+ and a molecular weight of 830.12 g/mol. Its IUPAC name is 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• PubChem CID: 129092184
• Molecular Formula: C51H61N2O6S+
• Molecular Weight: 830.12 g/mol
• Exact Mass: 829.42
• IUPAC Name: 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid
• SMILES: CCCCC[N+]1=C(/C=C/C2=C(OC(=O)OC(C)CC)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CC2)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C51H60N2O6S/c1-8-10-15-32-52-42-28-24-36-18-11-13-20-40(36)46(42)50(4,5)44(52)30-26-38-22-23-39(48(38)59-49(54)58-35(3)9-2)27-31-45-51(6,7)47-41-21-14-12-19-37(41)25-29-43(47)53(45)33-16-17-34-60(55,56)57/h11-14,18-21,24-31,35H,8-10,15-17,22-23,32-34H2,1-7H3/p+1
• InChIKey: RYSBJRAQZNECPN-UHFFFAOYSA-O
• XLogP: 12.39
• TPSA: 96.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.12
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid (CID 129092184) is 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is CCCCC[N+]1=C(/C=C/C2=C(OC(=O)OC(C)CC)/C(=C/C=C3/N(CCCCS(=O)(=O)O)c4ccc5ccccc5c4C3(C)C)CC2)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

The InChIKey is RYSBJRAQZNECPN-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H60N2O6S/c1-8-10-15-32-52-42-28-24-36-18-11-13-20-40(36)46(42)50(4,5)44(52)30-26-38-22-23-39(48(38)59-49(54)58-35(3)9-2)27-31-45-51(6,7)47-41-21-14-12-19-37(41)25-29-43(47)53(45)33-16-17-34-60(55,56)57/h11-14,18-21,24-31,35H,8-10,15-17,22-23,32-34H2,1-7H3/p+1.

What are the key properties of 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid?

4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid has a molecular weight of 830.12 g/mol, XLogP of 12.39, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E)-2-[(2E)-2-[2-butan-2-yloxycarbonyloxy-3-[(E)-2-(1,1-dimethyl-3-pentylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indol-3-yl]butane-1-sulfonic acid is sourced from PubChem (CID 129092184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).