dodecyldimethyl[(2H5)phenyl(2H2)methyl]azanium chloride

• ChemBase ID: 179638
• Molecular Formular: C21H38ClN
• Molecular Mass: 339.98612
• Monoisotopic Mass: 339.2692779
• SMILES: c1cccc(c1)C[N+](CCCCCCCCCCCC)(C)C.[Cl-]
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C21H38N.ClH/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21;/h13-15,17-18H,4-12,16,19-20H2,1-3H3;1H/q+1;/p-1
• InChIKey: JBIROUFYLSSYDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyldimethyl[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• IUPAC Traditional name: dodecyldimethyl[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• Synonyms: N-Dodecyl-N,N-dimethylbenzenemethanaminium-d7 Chloride; Benzododecinium-d7 Chloride; Benzyldimethyldodecylammonium-d7 Chloride; Catigene OM-d7; Catinal CB 50-d7; Catiogen PAN-d7; Lauryldimethylbenzylammonium-d7 Chloride; Zephirol-d7

Database IDs

• PubChem SID: 164235548
• PubChem CID: 71753020

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.6327543
• LogD (pH = 7.4): 2.6327543
• Log P: 2.6327543
• Molar Refractivity: 111.1959 cm^3
• Polarizability: 39.54799 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Low Melting White Solid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - Z343002

Labelled Zephirol. Quaternary ammonium composition to treat herpes, pseudomonas, staph, hepatitis and other infectious diseases.

REFERENCES

• Berr, S., et al.: J. Phys. Chem., 91, 4760 (1987)
• Jones, M., et al.: Eur. J. Pharm. Biopharm., 48, 101 (1987)
• Okano, L., et al.: Langmuir, 16, 3119 (1987)