3-benzyl-1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride

• ChemBase ID: 83649
• Molecular Formular: C22H20ClNO2
• Molecular Mass: 365.8527
• Monoisotopic Mass: 365.11825657
• SMILES: [n+]1(cccc(c1)Cc1ccccc1)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)Cc1ccccc1.[Cl-]
• InChI: InChI=1S/C22H20NO2.ClH/c1-25-21-11-9-20(10-12-21)22(24)13-15-23-14-5-8-19(17-23)16-18-6-3-2-4-7-18;/h2-15,17H,16H2,1H3;1H/q+1;/p-1
• InChIKey: WXKRWOYVHFQOHU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 3-benzyl-1-[3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• Synonyms: 3-(3-benzylpyridinium-1-yl)-1-(4-methoxyphenyl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00126523
• PubChem SID: 162070766
• PubChem CID: 5709282

CALCULATED PROPERTIES

• Acid pKa: 12.875431
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.43137962
• LogD (pH = 7.4): 0.43137947
• Log P: 0.43137962
• Molar Refractivity: 101.0818 cm^3
• Polarizability: 38.595505 Å^3
• Polar Surface Area: 30.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true