dodecyl(ethyl)dimethylazanium bromide

• ChemBase ID: 131841
• Molecular Formular: C16H36BrN
• Molecular Mass: 322.36774
• Monoisotopic Mass: 321.20311216
• SMILES: CCCCCCCCCCCC[N+](C)(C)CC.[Br-]
• Canonical SMILES: CCCCCCCCCCCC[N+](CC)(C)C.[Br-]
• InChI: InChI=1S/C16H36N.BrH/c1-5-7-8-9-10-11-12-13-14-15-16-17(3,4)6-2;/h5-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: FFGSPQDSOUPWGY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecyl(ethyl)dimethylazanium bromide
• IUPAC Traditional name: dodecyl(ethyl)dimethylazanium bromide
• Synonyms: Dimethyldodecylethylammonium bromide; Dodecyldimethylethylammonium bromide; Dodecylethyldimethylammonium bromide; N-Ethyl-N,N-dimethyldodecan-1-aminium bromide; 二甲基十二烷基乙基溴化铵; 十二烷基乙基二甲基溴化铵; 十二烷基二甲基乙基溴化铵

Database IDs

• CAS Number: 68207-00-1
• EC Number: 269-249-2
• MDL Number: MFCD00043170
• Beilstein Number: 6007021
• PubChem SID: 24893542; 162226118; 24867693
• PubChem CID: 9880197

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2650892
• LogD (pH = 7.4): 1.2650892
• Log P: 1.2650892
• Molar Refractivity: 91.3319 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble50 mg/mL, clear, colorless
• Melting Point: 185-188 °C(lit.); 185-190 °C

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: ≥98.0% (AT); 95+%
• Description: cationic
• Quality Level: PREMIUM
• Linear Formula: [CH3(CH2)11N+(CH3)2C2H5]Br-

DETAILS

Sigma Aldrich - 44165

Packaging
25, 100 g in glass bottle