(2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate

C58H62N2O5S2 — CID 87403437

About (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate

(2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate (PubChem CID 87403437) has the molecular formula C58H62N2O5S2 and a molecular weight of 931.28 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate
• PubChem CID: 87403437
• Molecular Formula: C58H62N2O5S2
• Molecular Weight: 931.28 g/mol
• Exact Mass: 930.41
• IUPAC Name: (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate
• SMILES: CCCCN1/C(=C\C=C2\CCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C51H55N2O2S.C7H8O3S/c1-7-9-34-52-43-30-26-36-18-14-16-22-41(36)47(43)50(3,4)45(52)32-28-38-24-25-39(49(38)56(54,55)40-20-12-11-13-21-40)29-33-46-51(5,6)48-42-23-17-15-19-37(42)27-31-44(48)53(46)35-10-8-2;1-6-2-4-7(5-3-6)11(8,9)10/h11-23,26-33H,7-10,24-25,34-35H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: GEJFHVGUFSSEDO-UHFFFAOYSA-M
• XLogP: 13.55
• TPSA: 97.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.28
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate?

The IUPAC name of (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate (CID 87403437) is (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate?

The canonical SMILES for (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate is CCCCN1/C(=C\C=C2\CCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate?

The InChIKey is GEJFHVGUFSSEDO-UHFFFAOYSA-M. The full InChI is InChI=1S/C51H55N2O2S.C7H8O3S/c1-7-9-34-52-43-30-26-36-18-14-16-22-41(36)47(43)50(3,4)45(52)32-28-38-24-25-39(49(38)56(54,55)40-20-12-11-13-21-40)29-33-46-51(5,6)48-42-23-17-15-19-37(42)27-31-44(48)53(46)35-10-8-2;1-6-2-4-7(5-3-6)11(8,9)10/h11-23,26-33H,7-10,24-25,34-35H2,1-6H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate?

(2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate has a molecular weight of 931.28 g/mol, XLogP of 13.55, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[2-(benzenesulfonyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;4-methylbenzenesulfonate is sourced from PubChem (CID 87403437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).