[(2H5)benzyl](dodecyl)dimethylazanium bromide

• ChemBase ID: 161607
• Molecular Formular: C21H38BrN
• Molecular Mass: 384.43712
• Monoisotopic Mass: 383.21876222
• SMILES: [N+](CCCCCCCCCCCC)(Cc1ccccc1)(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Br-]
• InChI: InChI=1S/C21H38N.BrH/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: KHSLHYAUZSPBIU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(^2H₅)benzyl](dodecyl)dimethylazanium bromide
• IUPAC Traditional name: [(^2H₅)benzyl](dodecyl)dimethylazanium bromide
• Synonyms: N-Dodecyl-N,N-dimethyl(benzene-d5)methanaminium Bromide; Amonyl BR 1244-d5; Bacfor BL-d5; Benzododecinium Bromide-d5; Dimethylbenzyldodecylammonium-d5 Bromide; Lauralkonium-d5 Bromide; Lauryldimethylbenzylammonium-d5 Bromide; Sinnoquat BL 80-d5; Sterinol-d5; Xinjieermie-d5; Benzyldodecyldimethylammonium-d5 Bromide

Database IDs

• PubChem SID: 162255742
• PubChem CID: 46780739

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: 39.545456 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: White Solid
• Melting Point: 42-43°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B279782

Labelled benzalkonium bromides. Benzalkonium bromides are an important class of cationic surfactants. They are used as preservatives for ophthalmic, nasal and parenteral products and they are also used as a topical antiseptic and medical equipment disinfe

REFERENCES

• Maitani, Y., et al.: Chem. Pharm. Bull., 44, 403 (1996)
• Fang, J., et al.: Int. J. Pharm., 178, 83 (1996)
• Iordanskii, A., et al.: Eur. J. Pharm. Biopharm., 49, 287 (1996)
• Powers, J., et al.: Biochemistry, 44, 15504 (1996)