trimethyl(octadecyl)azanium chloride

• ChemBase ID: 111308
• Molecular Formular: C21H46ClN
• Molecular Mass: 348.04964
• Monoisotopic Mass: 347.33187816
• SMILES: [Cl-].CCCCCCCCCCCCCCCCCC[N+](C)(C)C
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C21H46N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1
• InChIKey: VBIIFPGSPJYLRR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(octadecyl)azanium chloride
• IUPAC Traditional name: trimethyl(octadecyl)azanium chloride
• Synonyms: OCTADECYLTRIMETHYL AMMONIUM CHLORIDE, 50% SOLUTION; N,N,N-Trimethyloctadecan-1-aminium chloride; Octadecyltrimethylammonium chloride; Stearyltrimethylammonium chloride; Trimethyloctadecylammonium chloride

Database IDs

• CAS Number: 112-03-8
• EC Number: 203-929-1
• MDL Number: MFCD00050188
• Beilstein Number: 3917847
• PubChem SID: 162097073
• PubChem CID: 8155

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5756931
• LogD (pH = 7.4): 3.5756931
• Log P: 3.5756931
• Molar Refractivity: 114.1893 cm^3
• Polarizability: 40.96941 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217°C
• Absorption Wavelength: λ: 225 nm Amax: ≤0.08; λ: 260 nm Amax: ≤0.06; λ: 280 nm Amax: ≤0.04; λ: 340 nm Amax: ≤0.02
• pH: 5.5-8.5 (20 °C, 0.05% in H2O)

Safety Information

• RTECS: BT1750000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312
• GHS Precautionary statements: P280

Product Information

• Purity: ≥95.0% (calc. on dry substance, T); 95+%
• Impurities: ≤3.0% water
• λ: 0.05 % in H2O
• Linear Formula: CH3(CH2)17N(Cl)(CH3)3