trihexyl(tetradecyl)azanium bromide

• ChemBase ID: 152402
• Molecular Formular: C32H68BrN
• Molecular Mass: 546.79302
• Monoisotopic Mass: 545.45351318
• SMILES: CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[Br-]
• InChI: InChI=1S/C32H68N.BrH/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;/h5-32H2,1-4H3;1H/q+1;/p-1
• InChIKey: WAADFDOGNWGAHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl(tetradecyl)azanium bromide
• IUPAC Traditional name: trihexyl(tetradecyl)azanium bromide
• Synonyms: Tetradecyltrihexylammonium bromide; Trihexyltetradecylammonium bromide; 十四烷基三己基溴化铵; 三己基十四烷基溴化铵

Database IDs

• CAS Number: 950183-48-9
• MDL Number: MFCD03791064
• PubChem SID: 24846816; 162246547
• PubChem CID: 16211186

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.436527
• LogD (pH = 7.4): 8.436527
• Log P: 8.436527
• Molar Refractivity: 165.0121 cm^3
• Polarizability: 61.286617 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Ignition Residue: ≤0.5%
• Empirical Formula (Hill Notation): C32H68BrN

DETAILS

Sigma Aldrich - 10863

Packaging
10 g in poly bottle