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

• ChemBase ID: 79762
• Molecular Formular: C16H16Cl2N2O
• Molecular Mass: 323.21704
• Monoisotopic Mass: 322.0639685
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)Cl.[Cl-]
• Canonical SMILES: Clc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C16H16ClN2O.ClH/c1-18(2)15-7-10-19(11-8-15)12-9-16(20)13-3-5-14(17)6-4-13;/h3-12H,1-2H3;1H/q+1;/p-1
• InChIKey: CEFCYTHLEQZNRU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204672
• PubChem SID: 162044525
• PubChem CID: 5708620

CALCULATED PROPERTIES

• Acid pKa: 12.774641
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.79067355
• LogD (pH = 7.4): -0.79065424
• Log P: -0.7906546
• Molar Refractivity: 84.1148 cm^3
• Polarizability: 31.362785 Å^3
• Polar Surface Area: 24.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true