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

C41H55N4O8S3- — CID 59189318

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

4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 59189318) has the molecular formula C41H55N4O8S3- and a molecular weight of 828.11 g/mol. Its IUPAC name is 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 59189318
• Molecular Formula: C41H55N4O8S3-
• Molecular Weight: 828.11 g/mol
• Exact Mass: 827.32
• IUPAC Name: 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CCN(CC)S(=O)(=O)NC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCSOO[O-])c2ccccc2C1(C)C
• InChI: InChI=1S/C41H56N4O8S3/c1-7-43(8-2)56(50,51)42-39-31(23-25-37-40(3,4)33-17-9-11-19-35(33)44(37)27-13-15-29-54-53-52-46)21-22-32(39)24-26-38-41(5,6)34-18-10-12-20-36(34)45(38)28-14-16-30-55(47,48)49/h9-12,17-20,23-26H,7-8,13-16,21-22,27-30H2,1-6H3,(H2,46,47,48,49)/p-1/b31-23+,37-25+
• InChIKey: WGIBZWUSKNCPFE-MTSAWOECSA-M
• XLogP: 6.43
• TPSA: 154.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.11
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
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)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 59189318) is 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]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)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The canonical SMILES for 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CCN(CC)S(=O)(=O)NC1=C(/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)CC/C1=C\C=C1\N(CCCCSOO[O-])c2ccccc2C1(C)C.

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

The InChIKey is WGIBZWUSKNCPFE-MTSAWOECSA-M. The full InChI is InChI=1S/C41H56N4O8S3/c1-7-43(8-2)56(50,51)42-39-31(23-25-37-40(3,4)33-17-9-11-19-35(33)44(37)27-13-15-29-54-53-52-46)21-22-32(39)24-26-38-41(5,6)34-18-10-12-20-36(34)45(38)28-14-16-30-55(47,48)49/h9-12,17-20,23-26H,7-8,13-16,21-22,27-30H2,1-6H3,(H2,46,47,48,49)/p-1/b31-23+,37-25+.

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

4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 828.11 g/mol, XLogP of 6.43, 20 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(E)-2-[(3E)-2-(diethylsulfamoylamino)-3-[(2E)-2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclopenten-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59189318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).