1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-3-{[4-(phenylsulfanyl)phenyl]methyl}-1H-imidazol-3-ium chloride

• ChemBase ID: 176660
• Molecular Formular: C37H31Cl3N2OS2
• Molecular Mass: 690.14384
• Monoisotopic Mass: 688.09433866
• SMILES: C(C(c1c(cc(cc1)Cl)Cl)OCc1ccc(cc1)Sc1ccccc1)n1c[n+](cc1)Cc1ccc(cc1)Sc1ccccc1.[Cl-]
• Canonical SMILES: Clc1ccc(c(c1)Cl)C(Cn1cc[n+](c1)Cc1ccc(cc1)Sc1ccccc1)OCc1ccc(cc1)Sc1ccccc1.[Cl-]
• InChI: InChI=1S/C37H31Cl2N2OS2.ClH/c38-30-15-20-35(36(39)23-30)37(42-26-29-13-18-34(19-14-29)44-32-9-5-2-6-10-32)25-41-22-21-40(27-41)24-28-11-16-33(17-12-28)43-31-7-3-1-4-8-31;/h1-23,27,37H,24-26H2;1H/q+1;/p-1
• InChIKey: VVMWYEIOPNGQEO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-3-{[4-(phenylsulfanyl)phenyl]methyl}-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 3-[2-(2,4-dichlorophenyl)-2-{[4-(phenylsulfanyl)phenyl]methoxy}ethyl]-1-{[4-(phenylsulfanyl)phenyl]methyl}imidazol-1-ium chloride
• Synonyms: 3-[2-(2,4-Dichlorophenyl)-2-[[4-(phenylthio)phenyl]methoxy]ethyl]-1-[[4-(phenylthio)phenyl]methyl]-1H-imidazolium Chloride; N-(4-Phenylthiobenzyl) Fenticonazole Chloride

Database IDs

• CAS Number: 80639-92-5
• PubChem SID: 164232570
• PubChem CID: 71751642

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 7.301923
• LogD (pH = 7.4): 7.301923
• Log P: 7.301923
• Molar Refractivity: 188.382 cm^3
• Polarizability: 73.063774 Å^3
• Polar Surface Area: 18.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - P336990

Fenticonazole nitrate (F279250) impurity, with antimycotic and antibacterial activity.

REFERENCES

• Nardi, D., et al.: Arzneim.-Forsch., 31, 2123 (1981)