dimethyl(octadecyl)[(2H5)phenyl(2H2)methyl]azanium chloride

• ChemBase ID: 177861
• Molecular Formular: C27H50ClN
• Molecular Mass: 424.1456
• Monoisotopic Mass: 423.36317829
• SMILES: c1cccc(c1)C[N+](CCCCCCCCCCCCCCCCCC)(C)C.[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: dimethyl(octadecyl)[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• IUPAC Traditional name: dimethyl(octadecyl)[(^2H₅)phenyl(^2H₂)methyl]azanium chloride
• Synonyms: N,N-Dimethyl-N-octadecylbenzenemethanaminium Chloride-d7; Benzyldimethyloctadecylammonium Chloride-d7; Algene SC 25-d7; Carsoquat SDQ 25-d7; Stebac-d7; Triton CG 500-d7; Varisoft SDC-d7; Stearalkonium Chloride-d7

Database IDs

• PubChem SID: 164233771
• PubChem CID: 71752236

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: 50.630238 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 54-56°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - S685702

Labelled Stearalkonium chloride. A compound used in products for promoting skin cleanliness and health.

REFERENCES

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