4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C54H66N3O6S2+ — CID 158480317

About 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 158480317) has the molecular formula C54H66N3O6S2+ and a molecular weight of 917.27 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 158480317
• Molecular Formula: C54H66N3O6S2+
• Molecular Weight: 917.27 g/mol
• Exact Mass: 916.44
• IUPAC Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)CN3C(=O)CC(CC(C)C)C3=O)cc2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C54H65N3O6S2/c1-8-9-31-55-45-21-12-10-19-43(45)53(4,5)48(55)29-25-39-17-16-18-40(26-30-49-54(6,7)44-20-11-13-22-46(44)56(49)32-14-15-33-65(61,62)63)51(39)64-42-27-23-38(24-28-42)47(58)36-57-50(59)35-41(52(57)60)34-37(2)3/h10-13,19-30,37,41H,8-9,14-18,31-36H2,1-7H3/p+1
• InChIKey: XWFULGZOVQTFKA-UHFFFAOYSA-O
• XLogP: 11.53
• TPSA: 115.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.27
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 158480317) is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is CCCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2Sc2ccc(C(=O)CN3C(=O)CC(CC(C)C)C3=O)cc2)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is XWFULGZOVQTFKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H65N3O6S2/c1-8-9-31-55-45-21-12-10-19-43(45)53(4,5)48(55)29-25-39-17-16-18-40(26-30-49-54(6,7)44-20-11-13-22-46(44)56(49)32-14-15-33-65(61,62)63)51(39)64-42-27-23-38(24-28-42)47(58)36-57-50(59)35-41(52(57)60)34-37(2)3/h10-13,19-30,37,41H,8-9,14-18,31-36H2,1-7H3/p+1.

What are the key properties of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 917.27 g/mol, XLogP of 11.53, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-[4-[2-[3-(2-methylpropyl)-2,5-dioxopyrrolidin-1-yl]acetyl]phenyl]sulfanylcyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 158480317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).