benzyl(dodecyl)dimethylazanium chloride

• ChemBase ID: 152403
• Molecular Formular: C21H38ClN
• Molecular Mass: 339.98612
• Monoisotopic Mass: 339.2692779
• SMILES: CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[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: benzyl(dodecyl)dimethylazanium chloride
• IUPAC Traditional name: benzyl(dodecyl)dimethylazanium chloride
• Synonyms: Benzyldodecyldimethylammonium chloride; Benzyldimethyldodecylammonium chloride; N-Benzyl-N,N-dimethyldodecan-1-aminium chloride; Benzyldimethyl-n-dodecylammonium chloride; N-Dodecyl-N,N-dimethylbenzenemethanaminium Chloride; Benzododecinium Chloride; Benzyldimethyldodecylammonium Chloride; Catigene OM; Catinal CB 50; Catiogen PAN; Lauryldimethylbenzylammonium Chloride; Zephirol; 十二烷基二甲基苄基氯化铵; 苄基十二烷基二甲基氯化铵

Database IDs

• CAS Number: 139-07-1
• EC Number: 205-351-5
• MDL Number: MFCD00137276
• Beilstein Number: 3921689
• PubChem SID: 24848121; 162246548
• PubChem CID: 8753

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: 39.520786 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: White Solid
• Melting Point: 42-44°C; 60°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: BO6821500
• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 3261; UN3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 21/22-34-50; 22-34-50
• Safety Statements: 20-26-36/37/39-45-57-60; 36/37/39-45-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H400; H314-H318-H400-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: 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

Product Information

• Purity: ≥99.0% (AT); 95+%; 98%
• Description: cationic
• Linear Formula: CH3(CH2)11N(Cl)(CH3)2CH2C6H5

DETAILS

Sigma Aldrich - 13380

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - Z343000

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)