benzyldimethyltetradecylazanium chloride

• ChemBase ID: 103543
• Molecular Formular: C23H42ClN
• Molecular Mass: 368.03928
• Monoisotopic Mass: 367.30057803
• SMILES: [Cl-].CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
• Canonical SMILES: CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-]
• InChI: InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1
• InChIKey: OCBHHZMJRVXXQK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyldimethyltetradecylazanium chloride
• IUPAC Traditional name: benzyldimethyltetradecylazanium chloride
• Synonyms: N,N-Dimethyl-N-tetradecylbenzenemethanaminium Chloride; Arquad DM 14B90; Cation M 2-100R; Cyncal; Dibactol; Myristalkonium Chloride; Zeph; Zephiramine; Zephiramine Chloride; Benzyldimethyltetradecylammonium Chloride; Myristyltrimethylammonium chloride; Myristylbenzyldimethylammonium chloride; Benzyltetradecyldimethylammonium chloride; Benzyldimethyltetradecylammonium chloride; TETRADECYLBENZYLDIMETHYL-AMMONIUM CHLORIDE; Benzyldimethyltetradecylammonium chloride; N-Benzyl-N,N-dimethyltetradecan-1-aminium chloride; 十四烷基二甲基苄基氯化铵; 苄基二甲基十四烷基氯化铵

Database IDs

• CAS Number: 139-08-2
• EC Number: 205-352-0
• MDL Number: MFCD00011771; MFCD00145757
• Beilstein Number: 4062599
• PubChem SID: 162092410; 24891851; 24848127
• PubChem CID: 8755

CALCULATED PROPERTIES

• Acid pKa: 18.109762
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5218916
• LogD (pH = 7.4): 3.5218916
• Log P: 3.5218916
• Molar Refractivity: 120.3979 cm^3
• Polarizability: 43.21487 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; Water
• Apperance: White Solid
• Melting Point: 56-62 °C; 62-65°C

Safety Information

• Storage Condition: Refrigerator; Room Temperature (15-30°C)
• RTECS: BO7150000
• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1759; 3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; II
• Australian Hazchem: 2X
• Risk Statements: 21/22-34-50; R:34
• Safety Statements: 36/37/39-45-61; S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154
• 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
• RID/ADR: UN 3261 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (AT); 95+%; 98%
• Description: cationic
• Quality: anhydrous
• Linear Formula: CH3(CH2)13N(Cl)(CH3)2CH2C6H5

DETAILS

MP Biomedicals - 02152108

Purity: 98%
Phase transfer catalyst.

Sigma Aldrich - 13401

Packaging
10, 50 g in glass bottle

Toronto Research Chemicals - B276285

A quaternary ammonium halide useful for eye care or for the treatment of eye conditions. It shows an antifungal activity.

REFERENCES

• Magalon, A., et al.: J. Biol. Chem., 273, 10851 (1998)
• Ceri, H., et al.: J. Clin. Microbiol., 37, 1771 (1998)
• Gilbert, P., et al.: J. Appl. Microbiol., 91, 248 (1998)
• Teitzel, G., et al.: J. Bacteriol., 188, 7242 (1998)
• Sandt, C., et al.: J. Antimicro