benzyl(2,3-dibromopropyl)dimethylazanium bromide

• ChemBase ID: 120439
• Molecular Formular: C12H18Br3N
• Molecular Mass: 415.99002
• Monoisotopic Mass: 412.89893558
• SMILES: [N+](CC(Br)CBr)(Cc1ccccc1)(C)C.[Br-]
• Canonical SMILES: BrCC(C[N+](Cc1ccccc1)(C)C)Br.[Br-]
• InChI: InChI=1S/C12H18Br2N.BrH/c1-15(2,10-12(14)8-13)9-11-6-4-3-5-7-11;/h3-7,12H,8-10H2,1-2H3;1H/q+1;/p-1
• InChIKey: VDJCOISMOPVMDV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl(2,3-dibromopropyl)dimethylazanium bromide
• IUPAC Traditional name: benzyl(2,3-dibromopropyl)dimethylazanium bromide
• Synonyms: N-benzyl-2,3-dibromo-N,N-dimethylpropan-1-aminium bromide

Database IDs

• PubChem SID: 162214792
• PubChem CID: 14615533

CALCULATED PROPERTIES

• Acid pKa: 17.028675
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.48795676
• LogD (pH = 7.4): -0.48795676
• Log P: -0.48795676
• Molar Refractivity: 84.8381 cm^3
• Polarizability: 28.24094 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Br-