benzyl(hexadecyl)dimethylazanium chloride

• ChemBase ID: 133737
• Molecular Formular: C25H46ClN
• Molecular Mass: 396.09244
• Monoisotopic Mass: 395.33187816
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C25H46N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25;/h17-19,21-22H,4-16,20,23-24H2,1-3H3;1H/q+1;/p-1
• InChIKey: SXPWTBGAZSPLHA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(hexadecyl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(hexadecyl)dimethylazanium chloride
• Synonyms: Benzylhexadecyldimethylammonium chloride; Cetalkonium chloride; Cetyldimethylbenzylammonium chloride; N-Hexadecyl-N,N-dimethylbenzenemethanaminium Chloride; Acetoquate CDAC; Acinol; Banicol; Bicetonium; Bonjela; CDBAC; Zettyn Chloride; Cetalkonium Chloride; 16-BAC; Benzyldimethylhexadecylammonium chloride; N-Benzyl-N,N-diMethylhexadecan-1-aMiniuM chloride; 十六烷基二甲基苄基氯化铵; 十六烷基苄基二甲基氯化铵; 西他氯铵; 苄基十六烷基二甲基氯化铵

Database IDs

• CAS Number: 122-18-9
• EC Number: 204-526-3
• MDL Number: MFCD00011625
• Beilstein Number: 3802341
• PubChem SID: 24848126; 24891752; 162228014
• PubChem CID: 31202

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.411029
• LogD (pH = 7.4): 4.411029
• Log P: 4.411029
• Molar Refractivity: 129.5999 cm^3
• Polarizability: 46.908955 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Off-White Solid
• Melting Point: 54-56°C; 55-65 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• RTECS: BO6822450
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 21/22-34-50
• Safety Statements: 26-36/37/39-45-61
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C; room temp

Product Information

• Purity: ≥97.0% (dried material, AT); 97%
• Description: cationic
• Impurities: ≤9% water
• Linear Formula: CH3(CH2)15N(Cl)(CH3)2CH2C6H5

DETAILS

Sigma Aldrich - B4136

包装
25, 100 g in poly bottle
Application
Benzyldimethylhexadecylammonium chloride (cetalkonium chloride) is used in 2-dimensional SDS gel electrophoresis1 and has been used to separate yeast mitochondrial membrane proteins.2 In conjunction with Cu2+, cetalkonium chloride demonstrated broad spectrum antimicrobial and antibiofilm (Pseudomonas aeruginosa) activity.3

Toronto Research Chemicals - C280500

Cationic quaternary ammonium surfactant germicide and fungicide. Used in leather processing, textile dyeing. A mildew preventive in silicone-based water repellents. Compatible with many nonionic detergents. Active in moderately alkaline solutions. Anti-in

REFERENCES

• Colbeau, A., et al.: J. Bacteriol., 144, 141 (1980)
• Lung, G., et al.: Biotechnol. Lett., 21, 869 (1980)
• Evvyernie, D., et al.: J. Biosci. Bioeng., 91, 339 (1980)