4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

C37H47N4O8S3- — CID 59189287

About 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate

4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 59189287) has the molecular formula C37H47N4O8S3- and a molecular weight of 772.00 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 59189287
• Molecular Formula: C37H47N4O8S3-
• Molecular Weight: 772.00 g/mol
• Exact Mass: 771.26
• IUPAC Name: 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(/C=C/C2=C(NS(N)(=O)=O)/C(=C/C=C3/N(CCCCSOO[O-])c4ccccc4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])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/b27-19+,33-21+
• InChIKey: SNXTUXHWHWLUNK-GEQAXVAPSA-M
• XLogP: 5.05
• TPSA: 177.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 59189287) is 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

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

The canonical SMILES for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(/C=C/C2=C(NS(N)(=O)=O)/C(=C/C=C3/N(CCCCSOO[O-])c4ccccc4C3(C)C)CC2)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.

What is the InChIKey of 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The InChIKey is SNXTUXHWHWLUNK-GEQAXVAPSA-M. 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/b27-19+,33-21+.

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

4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 772.00 g/mol, XLogP of 5.05, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]-2-(sulfamoylamino)cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59189287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).