1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride

• ChemBase ID: 81440
• Molecular Formular: C21H24Cl2N2
• Molecular Mass: 375.33466
• Monoisotopic Mass: 374.13165414
• SMILES: [n+]1(ccccc1)Cc1c(c(c(cc1C)C)C[n+]1ccccc1)C.[Cl-].[Cl-]
• Canonical SMILES: Cc1c(C[n+]2ccccc2)c(C)cc(c1C[n+]1ccccc1)C.[Cl-].[Cl-]
• InChI: InChI=1S/C21H24N2.2ClH/c1-17-14-18(2)21(16-23-12-8-5-9-13-23)19(3)20(17)15-22-10-6-4-7-11-22;;/h4-14H,15-16H2,1-3H3;2*1H/q+2;;/p-2
• InChIKey: VOTKNOOXOHDBLS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride
• IUPAC Traditional name: 1-{[2,4,6-trimethyl-3-(pyridin-1-ium-1-ylmethyl)phenyl]methyl}pyridin-1-ium dichloride
• Synonyms: 1-[2,4,6-trimethyl-3-(pyridinium-1-ylmethyl)benzyl]pyridinium dichloride

Database IDs

• MDL Number: MFCD00278694
• PubChem SID: 162068559
• PubChem CID: 2777331

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.3596253
• LogD (pH = 7.4): -3.3596253
• Log P: -3.3596253
• Molar Refractivity: 98.4038 cm^3
• Polarizability: 37.07677 Å^3
• Polar Surface Area: 7.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true