2-methyl-4,6-diphenyl-1-propylpyridin-1-ium; tetrafluoroboranuide

• ChemBase ID: 95451
• Molecular Formular: C21H22BF4N
• Molecular Mass: 375.2106928
• Monoisotopic Mass: 375.17814299
• SMILES: [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)C)CCC.[B-](F)(F)(F)F
• Canonical SMILES: F[B-](F)(F)F.CCC[n+]1c(C)cc(cc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H22N.BF4/c1-3-14-22-17(2)15-20(18-10-6-4-7-11-18)16-21(22)19-12-8-5-9-13-19;2-1(3,4)5/h4-13,15-16H,3,14H2,1-2H3;/q+1;-1
• InChIKey: XXEXTFHKIXGAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,6-diphenyl-1-propylpyridin-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 2-methyl-4,6-diphenyl-1-propylpyridin-1-ium tetrafluoroborate
• Synonyms: 2-methyl-4,6-diphenyl-1-propylpyridinium tetrafluoroborate

Database IDs

• MDL Number: MFCD00204342
• PubChem SID: 162082100
• PubChem CID: 2779805

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.57150817
• LogD (pH = 7.4): 0.57150817
• Log P: 0.57150817
• Molar Refractivity: 94.32 cm^3
• Polarizability: 39.141243 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true