trimethyl(octadecyl)azanium bromide

• ChemBase ID: 150610
• Molecular Formular: C21H46BrN
• Molecular Mass: 392.50064
• Monoisotopic Mass: 391.28136248
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
• InChI: InChI=1S/C21H46N.BrH/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: SZEMGTQCPRNXEG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(octadecyl)azanium bromide
• IUPAC Traditional name: trimethyl(octadecyl)azanium bromide
• Synonyms: Octadecyltrimethylammonium bromide; Trimethyloctadecylammonium bromide; N,N,N-Trimethyloctadecan-1-aminium bromide; 三甲基十八烷基溴化铵; 十八烷基三甲基溴化铵

Database IDs

• CAS Number: 1120-02-1
• EC Number: 214-294-5
• MDL Number: MFCD00043171
• Beilstein Number: 3574090
• PubChem SID: 24862061; 162244771
• PubChem CID: 70708

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: ~250 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (AT); 95+%; 98%
• Grade: purum
• Description: cationic
• Linear Formula: CH3(CH2)17N(Br)(CH3)3

DETAILS

Sigma Aldrich - 359246

Packaging
10, 50 g in glass bottle