4-(dimethylamino)-1-(3-oxo-3-phenylprop-1-en-1-yl)pyridin-1-ium chloride

• ChemBase ID: 83650
• Molecular Formular: C16H17ClN2O
• Molecular Mass: 288.77198
• Monoisotopic Mass: 288.10294085
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccccc1.[Cl-]
• Canonical SMILES: CN(c1cc[n+](cc1)/C=C/C(=O)c1ccccc1)C.[Cl-]
• InChI: InChI=1S/C16H17N2O.ClH/c1-17(2)15-8-11-18(12-9-15)13-10-16(19)14-6-4-3-5-7-14;/h3-13H,1-2H3;1H/q+1;/p-1
• InChIKey: MHJKICNQIBROGD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00126525
• PubChem SID: 162070767
• PubChem CID: 5709284

CALCULATED PROPERTIES

• Acid pKa: 12.817471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.3947182
• LogD (pH = 7.4): -1.3946985
• Log P: -1.3946993
• Molar Refractivity: 79.31 cm^3
• Polarizability: 29.519379 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true