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

• ChemBase ID: 79743
• Molecular Formular: C19H30ClNO2
• Molecular Mass: 339.9
• Monoisotopic Mass: 339.19650689
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)OC)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)OC)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C19H30NO2.ClH/c1-5-13-20(14-6-2,15-7-3)16-12-19(21)17-8-10-18(22-4)11-9-17;/h8-12,16H,5-7,13-15H2,1-4H3;1H/q+1;/p-1
• InChIKey: APEWFTPUQYJEDP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204650
• PubChem SID: 162044506
• PubChem CID: 5708584

CALCULATED PROPERTIES

• Acid pKa: 15.203265
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.19320446
• LogD (pH = 7.4): 0.19320445
• Log P: 0.19320446
• Molar Refractivity: 105.0076 cm^3
• Polarizability: 36.236362 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true