tetrahexadecylazanium bromide

• ChemBase ID: 140277
• Molecular Formular: C64H132BrN
• Molecular Mass: 995.64358
• Monoisotopic Mass: 993.95431523
• SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C64H132N.BrH/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65(62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4;/h5-64H2,1-4H3;1H/q+1;/p-1
• InChIKey: RBIRNUUGKIFHKK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrahexadecylazanium bromide
• IUPAC Traditional name: tetrahexadecylazanium bromide
• Synonyms: Tetrahexadecylammonium bromide; 四溴十六烷基铵

Database IDs

• CAS Number: 139653-55-7
• MDL Number: MFCD00075496
• Beilstein Number: 5845950
• PubChem SID: 162234521; 24862764
• PubChem CID: 12073128

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 22.662725
• LogD (pH = 7.4): 22.662725
• Log P: 22.662725
• Molar Refractivity: 312.2441 cm^3
• Polarizability: 120.3917 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 60
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 97-100 °C; 97-100 °C(lit.); 99-101 °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% (NT); 98%
• Grade: purum; Selectophore™
• Linear Formula: [CH3(CH2)15]4N(Br)

DETAILS

Sigma Aldrich - 367524

Packaging
1 g in glass bottle

Sigma Aldrich - 87298

Application
Extremely lipophilic quaternary ammonium bromide

Sigma Aldrich - 87294

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH