4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

C37H49N4O8S3+ — CID 72538670

About 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid

4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (PubChem CID 72538670) has the molecular formula C37H49N4O8S3+ and a molecular weight of 774.02 g/mol. Its IUPAC name is 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• PubChem CID: 72538670
• Molecular Formula: C37H49N4O8S3+
• Molecular Weight: 774.02 g/mol
• Exact Mass: 773.27
• IUPAC Name: 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid
• SMILES: CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2NS(N)(=O)=O)N(CCCCSOOO)c2ccccc21
• InChI: InChI=1S/C37H48N4O8S3/c1-36(2)29-13-5-7-15-31(29)40(23-9-11-25-50-49-48-42)33(36)21-19-27-17-18-28(35(27)39-52(38,46)47)20-22-34-37(3,4)30-14-6-8-16-32(30)41(34)24-10-12-26-51(43,44)45/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H4,38,42,43,44,45,46,47)/p+1
• InChIKey: SNXTUXHWHWLUNK-UHFFFAOYSA-O
• XLogP: 6.59
• TPSA: 171.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.02
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The IUPAC name of 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid (CID 72538670) is 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid.

What is the SMILES notation for 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The canonical SMILES for 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is CC1(C)C(=CC=C2CCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccccc4C3(C)C)=C2NS(N)(=O)=O)N(CCCCSOOO)c2ccccc21.

What is the InChIKey of 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

The InChIKey is SNXTUXHWHWLUNK-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H48N4O8S3/c1-36(2)29-13-5-7-15-31(29)40(23-9-11-25-50-49-48-42)33(36)21-19-27-17-18-28(35(27)39-52(38,46)47)20-22-34-37(3,4)30-14-6-8-16-32(30)41(34)24-10-12-26-51(43,44)45/h5-8,13-16,19-22H,9-12,17-18,23-26H2,1-4H3,(H4,38,42,43,44,45,46,47)/p+1.

What are the key properties of 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid?

4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid has a molecular weight of 774.02 g/mol, XLogP of 6.59, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[3-[2-[3,3-dimethyl-1-[4-(trioxidanylsulfanyl)butyl]indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonic acid is sourced from PubChem (CID 72538670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).