dimethyl[(2H5)phenyl(2H2)methyl]tetradecylazanium chloride

• ChemBase ID: 161523
• Molecular Formular: C23H42ClN
• Molecular Mass: 368.03928
• Monoisotopic Mass: 367.30057803
• SMILES: [N+](CCCCCCCCCCCCCC)(Cc1ccccc1)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1
• InChIKey: OCBHHZMJRVXXQK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(^2H₅)phenyl(^2H₂)methyl]tetradecylazanium chloride
• IUPAC Traditional name: dimethyl[(^2H₅)phenyl(^2H₂)methyl]tetradecylazanium chloride
• Synonyms: N,N-Dimethyl-N-tetradecylbenzenemethanaminium-d7 Chloride; (Benzyl-d7)dimethyltetradecylammonium Chloride; Arquad DM 14B90-d7; Cation M 2-100R-d7; Cyncal-d7; Dibactol-d7; Myristalkonium-d7 Chloride; Zeph-d7; Zephiramine-d7; Zephiramine-d7 Chloride; Benzyldimethyltetradecylammonium-d7 Chloride

Database IDs

• CAS Number: 1219178-72-9
• PubChem SID: 162255658
• PubChem CID: 46780728

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5218916
• LogD (pH = 7.4): 3.5218916
• Log P: 3.5218916
• Molar Refractivity: 120.3979 cm^3
• Polarizability: 43.242073 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 58-59°C

Safety Information

• Storage Condition: Hygroscopic, Refrigerator, Under inert atmosphere

DETAILS

Toronto Research Chemicals - B276287

A labelled quaternary ammonium halide useful for eye care or for the treatment of eye conditions. It shows an antifungal activity. Also labelled anlog of a common phase-transfer catalyst.

REFERENCES

• Magalon, A., et al.: J. Biol. Chem., 273, 10851 (1998)
• Ceri, H., et al.: J. Clin. Microbiol., 37, 1771 (1998)
• Gilbert, P., et al.: J. Appl. Microbiol., 91, 248 (1998)
• Teitzel, G., et al.: J. Bacteriol., 188, 7242 (1998)
• Sandt, C., et al.: J. Antimicro