4-(1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide

• ChemBase ID: 83332
• Molecular Formular: C22H24BrN
• Molecular Mass: 382.33666
• Monoisotopic Mass: 381.10921177
• SMILES: [n+]1(ccc(cc1)C(Cc1ccccc1)Cc1ccccc1)CC.[Br-]
• Canonical SMILES: CC[n+]1ccc(cc1)C(Cc1ccccc1)Cc1ccccc1.[Br-]
• InChI: InChI=1S/C22H24N.BrH/c1-2-23-15-13-21(14-16-23)22(17-19-9-5-3-6-10-19)18-20-11-7-4-8-12-20;/h3-16,22H,2,17-18H2,1H3;1H/q+1;/p-1
• InChIKey: CCCISLYKKLOOEB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide
• IUPAC Traditional name: 4-(1,3-diphenylpropan-2-yl)-1-ethylpyridin-1-ium bromide
• Synonyms: 4-(1-benzyl-2-phenylethyl)-1-ethylpyridinium bromide

Database IDs

• MDL Number: MFCD00100080
• PubChem SID: 162070451
• PubChem CID: 2780099

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.5707674
• LogD (pH = 7.4): 1.5707674
• Log P: 1.5707674
• Molar Refractivity: 98.3879 cm^3
• Polarizability: 37.883987 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true