hexadecyltrioctadecylazanium bromide

• ChemBase ID: 156807
• Molecular Formular: C70H144BrN
• Molecular Mass: 1079.80306
• Monoisotopic Mass: 1078.04821561
• SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCC.[Br-]
• InChI: InChI=1S/C70H144N.BrH/c1-5-9-13-17-21-25-29-33-37-40-44-48-52-56-60-64-68-71(67-63-59-55-51-47-43-36-32-28-24-20-16-12-8-4,69-65-61-57-53-49-45-41-38-34-30-26-22-18-14-10-6-2)70-66-62-58-54-50-46-42-39-35-31-27-23-19-15-11-7-3;/h5-70H2,1-4H3;1H/q+1;/p-1
• InChIKey: AFQGZZSWHCOSRW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hexadecyltrioctadecylazanium bromide
• IUPAC Traditional name: hexadecyltrioctadecylazanium bromide
• Synonyms: Hexadecyltrioctadecylammonium bromide; 十六烷基三(十八基)溴化铵

Database IDs

• CAS Number: 179737-01-0
• MDL Number: MFCD00077783
• PubChem SID: 162250944; 24874359
• PubChem CID: 16213811

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 25.330137
• LogD (pH = 7.4): 25.330137
• Log P: 25.330137
• Molar Refractivity: 339.8501 cm^3
• Polarizability: 131.47394 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 66
• Lipinski's Rule of Five: false

PROPERTIES

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: ≥99.0% (T)
• Grade: Selectophore™
• Linear Formula: [CH3(CH2)17]3N(Br)(CH2)15CH3

DETAILS

Sigma Aldrich - 52368

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH