1-benzyl-3-bromo-1-azatricyclo[2.2.1.0^{2,6}]heptan-1-ium bromide

• ChemBase ID: 80370
• Molecular Formular: C13H15Br2N
• Molecular Mass: 345.0729
• Monoisotopic Mass: 342.95712349
• SMILES: [N+]12(C3C1CC(C2)C3Br)Cc1ccccc1.[Br-]
• Canonical SMILES: BrC1C2CC3C1[N+]3(C2)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C13H15BrN.BrH/c14-12-10-6-11-13(12)15(11,8-10)7-9-4-2-1-3-5-9;/h1-5,10-13H,6-8H2;1H/q+1;/p-1
• InChIKey: WWTZDWSPJXQSGV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-bromo-1-azatricyclo[2.2.1.0^{2,6}]heptan-1-ium bromide
• IUPAC Traditional name: 1-benzyl-3-bromo-1-azatricyclo[2.2.1.0^{2,6}]heptan-1-ium bromide
• Synonyms: 1-benzyl-3-bromo-1-azoniatricyclo[2.2.1.0~2,6~]heptane bromide

Database IDs

• MDL Number: MFCD06796347
• PubChem SID: 162067490
• PubChem CID: 2776055

CALCULATED PROPERTIES

• Acid pKa: 18.37786
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.4957072
• LogD (pH = 7.4): -1.4957072
• Log P: -1.4957072
• Molar Refractivity: 75.4639 cm^3
• Polarizability: 25.109766 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true