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

• ChemBase ID: 79751
• Molecular Formular: C16H16ClNO
• Molecular Mass: 273.75734
• Monoisotopic Mass: 273.09204182
• SMILES: [n+]1(cc(ccc1)C)/C=C/C(=O)c1ccc(cc1)C.[Cl-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)/C=C/[n+]1cccc(c1)C.[Cl-]
• InChI: InChI=1S/C16H16NO.ClH/c1-13-5-7-15(8-6-13)16(18)9-11-17-10-3-4-14(2)12-17;/h3-12H,1-2H3;1H/q+1;/p-1
• InChIKey: UPCFJDXXOOYITQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204658
• PubChem SID: 162044514
• PubChem CID: 5708600

CALCULATED PROPERTIES

• Acid pKa: 12.839823
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.47590038
• LogD (pH = 7.4): -0.4759005
• Log P: -0.47590038
• Molar Refractivity: 74.9638 cm^3
• Polarizability: 28.247253 Å^3
• Polar Surface Area: 20.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful