[3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride

• ChemBase ID: 79741
• Molecular Formular: C19H30ClNO
• Molecular Mass: 323.9006
• Monoisotopic Mass: 323.20159227
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)C)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)C)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C19H30NO.ClH/c1-5-13-20(14-6-2,15-7-3)16-12-19(21)18-10-8-17(4)9-11-18;/h8-12,16H,5-7,13-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: OVEFICUSMNCNOW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride
• IUPAC Traditional name: [3-(4-methylphenyl)-3-oxoprop-1-en-1-yl]tripropylazanium chloride
• Synonyms: [3-(4-methylphenyl)-3-oxoprop-1-enyl](tripropyl)ammonium chloride

Database IDs

• MDL Number: MFCD00204648
• PubChem SID: 162044504
• PubChem CID: 5708580

CALCULATED PROPERTIES

• Acid pKa: 15.16496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.8642971
• LogD (pH = 7.4): 0.8642971
• Log P: 0.8642971
• Molar Refractivity: 103.5856 cm^3
• Polarizability: 35.514324 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true