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

• ChemBase ID: 79761
• Molecular Formular: C17H19ClN2O2
• Molecular Mass: 318.79796
• Monoisotopic Mass: 318.11350554
• SMILES: [n+]1(ccc(cc1)N(C)C)/C=C/C(=O)c1ccc(cc1)OC.[Cl-]
• Canonical SMILES: COc1ccc(cc1)C(=O)/C=C/[n+]1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C17H19N2O2.ClH/c1-18(2)15-8-11-19(12-9-15)13-10-17(20)14-4-6-16(21-3)7-5-14;/h4-13H,1-3H3;1H/q+1;/p-1
• InChIKey: CNXUSCYFGWEDRB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204671
• PubChem SID: 162044524
• PubChem CID: 5708618

CALCULATED PROPERTIES

• Acid pKa: 12.998115
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5523895
• LogD (pH = 7.4): -1.5523704
• Log P: -1.5523705
• Molar Refractivity: 85.7732 cm^3
• Polarizability: 32.0187 Å^3
• Polar Surface Area: 33.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true