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

C50H59N2O9S2+ — CID 147437320

About 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 147437320) has the molecular formula C50H59N2O9S2+ and a molecular weight of 896.16 g/mol. Its IUPAC name is 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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: 147437320
• Molecular Formula: C50H59N2O9S2+
• Molecular Weight: 896.16 g/mol
• Exact Mass: 895.37
• IUPAC Name: 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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: CCC(C)OC(=O)OC1=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)CCC1=CC=C1N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C
• InChI: InChI=1S/C50H58N2O9S2/c1-7-34(2)60-48(53)61-47-37(24-28-43-49(3,4)45-39-18-10-8-16-35(39)22-26-41(45)51(43)30-12-14-32-62(54,55)56)20-21-38(47)25-29-44-50(5,6)46-40-19-11-9-17-36(40)23-27-42(46)52(44)31-13-15-33-63(57,58)59/h8-11,16-19,22-29,34H,7,12-15,20-21,30-33H2,1-6H3,(H-,54,55,56,57,58,59)/p+1
• InChIKey: IOXHJPWHUMIVQY-UHFFFAOYSA-O
• XLogP: 10.87
• TPSA: 150.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.16
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 147437320) is 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 CCC(C)OC(=O)OC1=C(C=CC2=[N+](CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)CCC1=CC=C1N(CCCCS(=O)(=O)O)c2ccc3ccccc3c2C1(C)C.

What is the InChIKey of 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 IOXHJPWHUMIVQY-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H58N2O9S2/c1-7-34(2)60-48(53)61-47-37(24-28-43-49(3,4)45-39-18-10-8-16-35(39)22-26-41(45)51(43)30-12-14-32-62(54,55)56)20-21-38(47)25-29-44-50(5,6)46-40-19-11-9-17-36(40)23-27-42(46)52(44)31-13-15-33-63(57,58)59/h8-11,16-19,22-29,34H,7,12-15,20-21,30-33H2,1-6H3,(H-,54,55,56,57,58,59)/p+1.

What are the key properties of 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 896.16 g/mol, XLogP of 10.87, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-butan-2-yloxycarbonyloxy-3-[2-[1,1-dimethyl-3-(4-sulfobutyl)benzo[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 147437320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).