dihexadecyldimethylazanium bromide

• ChemBase ID: 149908
• Molecular Formular: C34H72BrN
• Molecular Mass: 574.84618
• Monoisotopic Mass: 573.48481331
• SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(C)C.[Br-]
• InChI: InChI=1S/C34H72N.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(3,4)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-34H2,1-4H3;1H/q+1;/p-1
• InChIKey: VIXPKJNAOIWFMW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: dihexadecyldimethylazanium bromide
• IUPAC Traditional name: dihexadecyldimethylazanium bromide
• Synonyms: Dimethyldihexadecylammonium bromide; Dihexadecyldimethylammonium bromide; 二甲基双十六烷基溴化铵; 双十六烷基二甲基溴化铵

Database IDs

• CAS Number: 70755-47-4
• EC Number: 274-849-2
• MDL Number: MFCD00191428
• Beilstein Number: 4058078
• PubChem SID: 162244070; 24866319; 24863123
• PubChem CID: 9808235

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.345279
• LogD (pH = 7.4): 9.345279
• Log P: 9.345279
• Molar Refractivity: 174.0729 cm^3
• Polarizability: 64.98067 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 30
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 159-162 °C; 159-162 °C(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% (NT); 97%
• Grade: purum
• Linear Formula: [CH3(CH2)15]2N(CH3)2(Br)

DETAILS

Sigma Aldrich - 420220

Packaging
1 g in glass bottle

Sigma Aldrich - 37167

Other Notes
Double-chained surfactant employed as a lipid model, bilayer-forming amphiphile1,2