4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride

• ChemBase ID: 79759
• Molecular Formular: C17H19ClN2O
• Molecular Mass: 302.79856
• Monoisotopic Mass: 302.11859092
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C17H19N2O.ClH/c1-14-4-6-15(7-5-14)17(20)10-13-19-11-8-16(9-12-19)18(2)3;/h4-13H,1-3H3;1H/q+1;/p-1
• InChIKey: VBEWMQFKNLSRJU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• IUPAC Traditional name: 4-(dimethylamino)-1-[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]pyridin-1-ium chloride
• Synonyms: 3-[4-(dimethylamino)pyridinium-1-yl]-1-(4-methylphenyl)prop-2-en-1-one chloride

Database IDs

• MDL Number: MFCD00204669
• PubChem SID: 162044522
• PubChem CID: 5708614

CALCULATED PROPERTIES

• Acid pKa: 12.959792
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.8812968
• LogD (pH = 7.4): -0.88127756
• Log P: -0.8812779
• Molar Refractivity: 84.3512 cm^3
• Polarizability: 31.285557 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true