dimethyl[(2H5)phenyl(2H2)methyl](2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride

• ChemBase ID: 161221
• Molecular Formular: C27H42ClNO2
• Molecular Mass: 448.08088
• Monoisotopic Mass: 447.29040727
• SMILES: C(COCCOc1ccc(cc1)C(CC(C)(C)C)(C)C)[N+](Cc1ccccc1)(C)C.[Cl-]
• Canonical SMILES: CC(CC(c1ccc(cc1)OCCOCC[N+](Cc1ccccc1)(C)C)(C)C)(C)C.[Cl-]
• InChI: InChI=1S/C27H42NO2.ClH/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23;/h8-16H,17-22H2,1-7H3;1H/q+1;/p-1
• InChIKey: UREZNYTWGJKWBI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(^2H₅)phenyl(^2H₂)methyl](2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• IUPAC Traditional name: dimethyl[(^2H₅)phenyl(^2H₂)methyl](2-{2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy}ethyl)azanium chloride
• Synonyms: N,N-Dimethyl-N-[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]benzenemethanaminium-d7 Chloride; (Diisobutylphenoxyethoxyethyl)dimethylbenzylammonium-d7 Chloride; 2-(2-(p-(Diisobutyl)phenoxy)ethoxy)ethyldimethylbenzylammonium-d7 Chloride; Anti-Germ 77-d7; Antiseptol-d7; BZT-d7; Bencetonium-d7 Chloride; Benzethionium-d7 Chloride; Benzetonium-d7 Chloride; Phemerol-d7; Phemerol-d7 chloride; Phemithyn-d7; Polymine D-d7; Solamin-d7; (Benzyl-d7)dimethyl[2-[2-[4-(1,1,3,3-tetramethylbutyl)phenoxy]ethoxy]ethyl]ammonium Chloride; Diapp-d7; Hyamine 1622-d7; LonzaGuard-d7; MED 81-d7; Quatrachlor-d7; N-(Benzyl-d7)-N,N-dimethyl-N-(4-[1,1,3,3-tetramethylbutyl]phenoxyethoxyethyl)ammonium Chloride; Phemeride-d7; p-tert-Octylphenoxyethoxyethyldimethylbenzylammonium-d7 Chloride; [2-[2-(4-Diisobutylphenoxy)ethoxy]ethyl]dimethylbenzylammonium-d7 Chloride; Benzethonium-d7 Chloride

Database IDs

• PubChem SID: 162255356
• PubChem CID: 71313678

CALCULATED PROPERTIES

• Acid pKa: 17.312347
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3706398
• LogD (pH = 7.4): 2.3706398
• Log P: 2.3706398
• Molar Refractivity: 139.0016 cm^3
• Polarizability: 50.375854 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B190252

A labelled synthetic quaternary ammonium salt with surfactant, antiseptic and anti-infective properties. It exhibits microbiocidal activity against a broad range of bacteria, fungi, mold and viruses. It has also been found to have significant broad-spectr

REFERENCES

• Noguchi, N. et al.: J. Clin. Microbiol., 44, 2119 (2006)
• Yip, K. et al.: Clin Cancer Res., 12, 18 (2006)
• Bearden, D.T. et al.: J. Antimicrob. Chemother., 62, 769 (2006)