1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium dibromide

• ChemBase ID: 80295
• Molecular Formular: C24H22Br2N2
• Molecular Mass: 498.25288
• Monoisotopic Mass: 496.01497271
• SMILES: [n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[Br-].[Br-]
• Canonical SMILES: c1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C24H22N2.2BrH/c1-3-7-21(8-4-1)19-25-15-11-23(12-16-25)24-13-17-26(18-14-24)20-22-9-5-2-6-10-22;;/h1-18H,19-20H2;2*1H/q+2;;/p-2
• InChIKey: USMPUQWIEBJXNS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(1-benzylpyridin-1-ium-4-yl)pyridin-1-ium dibromide
• IUPAC Traditional name: benzyl viologen dibromide
• Synonyms: 4,4'-Bis(N-benzylpyridinium) dibromide

Database IDs

• MDL Number: MFCD00829683
• PubChem SID: 162067415
• PubChem CID: 2775990

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.252664
• LogD (pH = 7.4): -3.252664
• Log P: -3.252664
• Molar Refractivity: 108.4164 cm^3
• Polarizability: 42.85629 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true