trimethyl(3-oxo-3-phenylprop-1-en-1-yl)azanium chloride

• ChemBase ID: 79737
• Molecular Formular: C12H16ClNO
• Molecular Mass: 225.71454
• Monoisotopic Mass: 225.09204182
• SMILES: [N+](/C=C/C(=O)c1ccccc1)(C)(C)C.[Cl-]
• Canonical SMILES: O=C(c1ccccc1)/C=C/[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C12H16NO.ClH/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11;/h4-10H,1-3H3;1H/q+1;/p-1
• InChIKey: SYJWGWGXINQCSX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(3-oxo-3-phenylprop-1-en-1-yl)azanium chloride
• IUPAC Traditional name: trimethyl(3-oxo-3-phenylprop-1-en-1-yl)azanium chloride
• Synonyms: trimethyl(3-oxo-3-phenylprop-1-enyl)ammonium chloride

Database IDs

• MDL Number: MFCD00204642
• PubChem SID: 162044500
• PubChem CID: 5708572

CALCULATED PROPERTIES

• Acid pKa: 15.030364
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2871153
• LogD (pH = 7.4): -2.2871153
• Log P: -2.2871153
• Molar Refractivity: 70.7266 cm^3
• Polarizability: 22.670137 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true