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

C38H46ClKN2O6S2 — CID 59095364

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

potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (PubChem CID 59095364) has the molecular formula C38H46ClKN2O6S2 and a molecular weight of 765.48 g/mol. Its IUPAC name is potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

Molecular Properties

• Compound Name: potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• PubChem CID: 59095364
• Molecular Formula: C38H46ClKN2O6S2
• Molecular Weight: 765.48 g/mol
• Exact Mass: 764.21
• IUPAC Name: potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate
• SMILES: CC1(C)C(=C/C=C2\CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Cl)N(CCCCSOO[O-])c2ccccc21.[K+]
• InChI: InChI=1S/C38H47ClN2O6S2.K/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48-47-46-42)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(43,44)45;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45);/q;+1/p-1
• InChIKey: VCCFXIBKQOJMEM-UHFFFAOYSA-M
• XLogP: 4.89
• TPSA: 104.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	765.48
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate?

The IUPAC name of potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate (CID 59095364) is potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate.

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

The canonical SMILES for potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is CC1(C)C(=C/C=C2\CCCC(C=CC3=[N+](CCCCS(=O)(=O)[O-])c4ccccc4C3(C)C)=C2Cl)N(CCCCSOO[O-])c2ccccc21.[K+].

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

The InChIKey is VCCFXIBKQOJMEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H47ClN2O6S2.K/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48-47-46-42)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(43,44)45;/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45);/q;+1/p-1.

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

potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate has a molecular weight of 765.48 g/mol, XLogP of 4.89, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[2-[2-[(3E)-2-chloro-3-[2-[3,3-dimethyl-1-(4-oxidoperoxysulfanylbutyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate is sourced from PubChem (CID 59095364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).