docosyltrimethylazanium chloride

• ChemBase ID: 126056
• Molecular Formular: C25H54ClN
• Molecular Mass: 404.15596
• Monoisotopic Mass: 403.39447841
• SMILES: [Cl-].C(CCCC[N+](C)(C)C)CCCCCCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCCCCCCCC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C25H54N.ClH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26(2,3)4;/h5-25H2,1-4H3;1H/q+1;/p-1
• InChIKey: YSJGOMATDFSEED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: docosyltrimethylazanium chloride
• IUPAC Traditional name: docosyltrimethylazanium chloride
• Synonyms: N,N,N-Trimethyldocosan-1-aminium chloride; Docosyltrimethylammonium chloride; BTAC-228, docosyl-trimethylazanium chloride; Behentrimonium chloride

Database IDs

• CAS Number: 17301-53-0
• MDL Number: MFCD09744670
• PubChem SID: 162220397
• PubChem CID: 3014969
• Chemspider ID: 2283212
• Unique Ingredient Identifier: X7GNG3S47T
• Wikipedia Title: Behentrimonium_chloride

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.3539677
• LogD (pH = 7.4): 5.3539677
• Log P: 5.3539677
• Molar Refractivity: 132.5933 cm^3
• Polarizability: 48.35746 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%