trihexyl(tetradecyl)azanium oxidanide

• ChemBase ID: 156830
• Molecular Formular: C32H69NO
• Molecular Mass: 483.89636
• Monoisotopic Mass: 483.53791583
• SMILES: CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[OH-]
• Canonical SMILES: CCCCCCCCCCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC.[OH-]
• InChI: InChI=1S/C32H68N.H2O/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;1H2/q+1;/p-1
• InChIKey: MNWUNZHJAPWUOT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trihexyl(tetradecyl)azanium oxidanide
• IUPAC Traditional name: trihexyl(tetradecyl)azanium oxidanide
• Synonyms: Tetradecyltrihexylammonium hydroxide solution; Trihexyltetradecylammonium hydroxide solution; 十四烷基三己基氢氧化铵 溶液; 三己基十四烷基氢氧化铵 溶液

Database IDs

• MDL Number: MFCD01862910
• PubChem SID: 24846811; 162250967
• PubChem CID: 16211185

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

Physical Property

• Flash Point: 11 °C; 52 °F
• Density: 0.812 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 3286
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-23/24/25-34-39/23/24/25
• Safety Statements: 16-26-36/37/39-45
• RID/ADR: UN 3286 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Concentration: ~20% in methanol
• Grade: purum
• Antion Traces: bromide (Br-): ≤500 mg/kg
• Empirical Formula (Hill Notation): C32H69NO