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

• ChemBase ID: 79745
• Molecular Formular: C18H27BrClNO
• Molecular Mass: 388.77008
• Monoisotopic Mass: 387.09645417
• SMILES: [N+](/C=C/C(=O)c1ccc(cc1)Br)(CCC)(CCC)CCC.[Cl-]
• Canonical SMILES: CCC[N+](/C=C/C(=O)c1ccc(cc1)Br)(CCC)CCC.[Cl-]
• InChI: InChI=1S/C18H27BrNO.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: PEOZFCFDMFVKKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00204652
• PubChem SID: 162044508
• PubChem CID: 5708588

CALCULATED PROPERTIES

• Acid pKa: 14.981496
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1196283
• LogD (pH = 7.4): 1.1196283
• Log P: 1.1196283
• Molar Refractivity: 106.1672 cm^3
• Polarizability: 36.36684 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true