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

• ChemBase ID: 79739
• Molecular Formular: C15H22ClNO
• Molecular Mass: 267.79428
• Monoisotopic Mass: 267.13899201
• SMILES: [N+](/C=C/C(=O)c1ccccc1)(CC)(CC)CC.[Cl-]
• Canonical SMILES: CC[N+](/C=C/C(=O)c1ccccc1)(CC)CC.[Cl-]
• InChI: InChI=1S/C15H22NO.ClH/c1-4-16(5-2,6-3)13-12-15(17)14-10-8-7-9-11-14;/h7-13H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: GDMILIUFJXAMFR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204645
• PubChem SID: 162044502
• PubChem CID: 5708576

CALCULATED PROPERTIES

• Acid pKa: 15.0228615
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.2166915
• LogD (pH = 7.4): -1.2166915
• Log P: -1.2166915
• Molar Refractivity: 84.9724 cm^3
• Polarizability: 28.208755 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true