methyltrioctadecylazanium bromide

• ChemBase ID: 152396
• Molecular Formular: C55H114BrN
• Molecular Mass: 869.40436
• Monoisotopic Mass: 867.81346465
• SMILES: CCCCCCCCCCCCCCCCCC[N+](C)(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.[Br-]
• Canonical SMILES: CCCCCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCCCCC)(CCCCCCCCCCCCCCCCCC)C.[Br-]
• InChI: InChI=1S/C55H114N.BrH/c1-5-8-11-14-17-20-23-26-29-32-35-38-41-44-47-50-53-56(4,54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-2)55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-3;/h5-55H2,1-4H3;1H/q+1;/p-1
• InChIKey: OPEJZUZBJHDLPL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltrioctadecylazanium bromide
• IUPAC Traditional name: methyltrioctadecylazanium bromide
• Synonyms: Trioctadecylmethylammonium bromide; Methyltrioctadecylammonium bromide; 三(十八烷基)甲基溴化铵; 甲基三(十八烷基)溴化铵

Database IDs

• CAS Number: 18262-86-7
• MDL Number: MFCD00077823
• PubChem SID: 162246541; 24885937
• PubChem CID: 16218410

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 18.671413
• LogD (pH = 7.4): 18.671413
• Log P: 18.671413
• Molar Refractivity: 270.7645 cm^3
• Polarizability: 103.76837 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 51
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 89-92 °C

Safety Information

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

Product Information

• Purity: ≥98.0% (AT)
• Grade: Selectophore™
• Linear Formula: [CH3(CH2)17]3N(Br)CH3

DETAILS

Sigma Aldrich - 69486

Packaging
5 g in glass bottle

Sigma Aldrich - 69488

Other Notes
Anion exchanger used for perchlorate-selective membranes1
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH