1-[4-(pyridin-1-ium-1-yl)butyl]pyridin-1-ium dibromide

• ChemBase ID: 240140
• Molecular Formular: C14H18Br2N2
• Molecular Mass: 374.11412
• Monoisotopic Mass: 371.98367259
• SMILES: [n+]1(CCCC[n+]2ccccc2)ccccc1.[Br-].[Br-]
• Canonical SMILES: C(C[n+]1ccccc1)CC[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C14H18N2.2BrH/c1-3-9-15(10-4-1)13-7-8-14-16-11-5-2-6-12-16;;/h1-6,9-12H,7-8,13-14H2;2*1H/q+2;;/p-2
• InChIKey: OZXBTPBFHBTLJM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(pyridin-1-ium-1-yl)butyl]pyridin-1-ium dibromide
• IUPAC Traditional name: 1-[4-(pyridin-1-ium-1-yl)butyl]pyridin-1-ium dibromide
• Synonyms: 1-[4-(pyridin-1-ium-1-yl)butyl]pyridin-1-ium dibromide

Database IDs

• MDL Number: MFCD00063506
• PubChem SID: 164296050
• PubChem CID: 203361

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.9697924
• LogD (pH = 7.4): -5.9697924
• Log P: -5.9697924
• Molar Refractivity: 67.654 cm^3
• Polarizability: 25.866049 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -8.034

Product Information

• Purity: 95%