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

• ChemBase ID: 79742
• Molecular Formular: C20H32ClNO
• Molecular Mass: 337.92718
• Monoisotopic Mass: 337.21724233
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)CC)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)CC)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C20H32NO.ClH/c1-5-14-21(15-6-2,16-7-3)17-13-20(22)19-11-9-18(8-4)10-12-19;/h9-13,17H,5-8,14-16H2,1-4H3;1H/q+1;/p-1
• InChIKey: XFFIFEKRRDICTB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204649
• PubChem SID: 162044505
• PubChem CID: 5708582

CALCULATED PROPERTIES

• Acid pKa: 15.152475
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3088658
• LogD (pH = 7.4): 1.3088658
• Log P: 1.3088658
• Molar Refractivity: 108.1866 cm^3
• Polarizability: 37.36004 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true