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

• ChemBase ID: 79744
• Molecular Formular: C18H27Cl2NO
• Molecular Mass: 344.31908
• Monoisotopic Mass: 343.14696985
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)Cl)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)Cl)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C18H27ClNO.ClH/c1-4-12-20(13-5-2,14-6-3)15-11-18(21)16-7-9-17(19)10-8-16;/h7-11,15H,4-6,12-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: OHXFHXRHVMDVFS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204651
• PubChem SID: 162044507
• PubChem CID: 5708586

CALCULATED PROPERTIES

• Acid pKa: 14.979794
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9549204
• LogD (pH = 7.4): 0.9549204
• Log P: 0.9549204
• Molar Refractivity: 103.3492 cm^3
• Polarizability: 35.5725 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true