1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide

• ChemBase ID: 240139
• Molecular Formular: C20H30Br2N2
• Molecular Mass: 458.2736
• Monoisotopic Mass: 456.07757297
• SMILES: [n+]1(CCCCCCCCCC[n+]2ccccc2)ccccc1.[Br-].[Br-]
• Canonical SMILES: C(CCCC[n+]1ccccc1)CCCCC[n+]1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C20H30N2.2BrH/c1(3-5-9-15-21-17-11-7-12-18-21)2-4-6-10-16-22-19-13-8-14-20-22;;/h7-8,11-14,17-20H,1-6,9-10,15-16H2;2*1H/q+2;;/p-2
• InChIKey: XZZPVHYTBRRMNM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide
• IUPAC Traditional name: 1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide
• Synonyms: 1-[10-(pyridin-1-ium-1-yl)decyl]pyridin-1-ium dibromide

Database IDs

• MDL Number: MFCD00031922
• PubChem SID: 164296049
• PubChem CID: 201563

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.3023806
• LogD (pH = 7.4): -3.3023806
• Log P: -3.3023806
• Molar Refractivity: 95.26 cm^3
• Polarizability: 36.945995 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.86

Product Information

• Purity: 95%