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

• ChemBase ID: 79747
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: [n+]1(ccccc1)/C=C/C(=O)c1ccc(cc1)CC.[Cl-]
• Canonical SMILES: CCc1ccc(cc1)C(=O)/C=C/[n+]1ccccc1.[Cl-]
• InChI: InChI=1S/C16H16NO.ClH/c1-2-14-6-8-15(9-7-14)16(18)10-13-17-11-4-3-5-12-17;/h3-13H,2H2,1H3;1H/q+1;/p-1
• InChIKey: IIOCLQBPOXLXFM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204654
• PubChem SID: 162044510
• PubChem CID: 5708592

CALCULATED PROPERTIES

• Acid pKa: 12.825403
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.5447531
• LogD (pH = 7.4): -0.54475325
• Log P: -0.5447531
• Molar Refractivity: 74.5236 cm^3
• Polarizability: 28.325197 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true