benzyldimethyloctadecylazanium chloride

• ChemBase ID: 129614
• Molecular Formular: C27H50ClN
• Molecular Mass: 424.1456
• Monoisotopic Mass: 423.36317829
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C27H50N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-28(2,3)26-27-23-20-19-21-24-27;/h19-21,23-24H,4-18,22,25-26H2,1-3H3;1H/q+1;/p-1
• InChIKey: SFVFIFLLYFPGHH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyloctadecylazanium chloride
• IUPAC Traditional name: benzyldimethyloctadecylazanium chloride
• Synonyms: Dimethylbenzyloctadecylammonium chloride; Benzyldimethyloctadecylammonium chloride; Benzyldimethylstearylammonium chloride; Benzylstearyldimethylammonium chloride; N,N-dimethyl-n-octadecylbenzenemethanaminium chloride; Stearalkonium chloride; N,N-Dimethyl-N-octadecylbenzenemethanaminium Chloride; Algene SC 25; Carsoquat SDQ 25; Stebac; Triton CG 500; Varisoft SDC

Database IDs

• CAS Number: 122-19-0
• EC Number: 204-527-9
• PubChem SID: 162223904
• PubChem CID: 31204
• Wikipedia Title: Stearalkonium_chloride

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.300166
• LogD (pH = 7.4): 5.300166
• Log P: 5.300166
• Molar Refractivity: 138.8019 cm^3
• Polarizability: 50.60304 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: ethanol; MChloroform
• Apperance: Off-White Solid
• Melting Point: 52-55°C

Safety Information

• Storage Condition: Refrigerator
• LD50: 1250 mg/kg (oral, rat)

DETAILS

Toronto Research Chemicals - S685700

A compound used in products for promoting skin cleanliness and health.Water content not determined.

REFERENCES

• Lin, J., et al.: Biotechnol. Bioeng., 83, 168 (2003)
• Gabriel, M., et al.: Bioconjug. Chem., 17, 548 (2003)