1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide

• ChemBase ID: 240138
• Molecular Formular: C12H14Br2N2
• Molecular Mass: 346.06096
• Monoisotopic Mass: 343.95237246
• SMILES: [n+]1(CC[n+]2ccccc2)ccccc1.[Br-].[Br-]
• Canonical SMILES: c1cc[n+](cc1)CC[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C12H14N2.2BrH/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;;/h1-10H,11-12H2;2*1H/q+2;;/p-2
• InChIKey: DMEHMWWKTXHHMO-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide
• IUPAC Traditional name: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide
• Synonyms: 1-[2-(pyridin-1-ium-1-yl)ethyl]pyridin-1-ium dibromide

Database IDs

• MDL Number: MFCD00032031
• PubChem SID: 164296048
• PubChem CID: 70157

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -6.547115
• LogD (pH = 7.4): -6.547115
• Log P: -6.547115
• Molar Refractivity: 58.144 cm^3
• Polarizability: 22.16714 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -6.485

Product Information

• Purity: 95%