1-[6-(pyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

• ChemBase ID: 240137
• Molecular Formular: C16H22Br2N2
• Molecular Mass: 402.16728
• Monoisotopic Mass: 400.01497271
• SMILES: [n+]1(CCCCCC[n+]2ccccc2)ccccc1.[Br-].[Br-]
• Canonical SMILES: C(CC[n+]1ccccc1)CCC[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C16H22N2.2BrH/c1(5-11-17-13-7-3-8-14-17)2-6-12-18-15-9-4-10-16-18;;/h3-4,7-10,13-16H,1-2,5-6,11-12H2;2*1H/q+2;;/p-2
• InChIKey: YNXFSNSONRTBKQ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[6-(pyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
• IUPAC Traditional name: 1-[6-(pyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide
• Synonyms: 1-[6-(pyridin-1-ium-1-yl)hexyl]pyridin-1-ium dibromide

Database IDs

• MDL Number: MFCD01691128
• PubChem SID: 164296047
• PubChem CID: 3041340

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -5.080655
• LogD (pH = 7.4): -5.080655
• Log P: -5.080655
• Molar Refractivity: 76.856 cm^3
• Polarizability: 29.559193 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -6.976

Product Information

• Purity: 95%