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

• ChemBase ID: 82145
• Molecular Formular: C15H21BrClNO
• Molecular Mass: 346.69034
• Monoisotopic Mass: 345.04950398
• SMILES: [N+](/C=C/C(=O)c1cc(ccc1)Br)(CC)(CC)CC.[Cl-]
• Canonical SMILES: CC[N+](/C=C/C(=O)c1cccc(c1)Br)(CC)CC.[Cl-]
• InChI: InChI=1S/C15H21BrNO.ClH/c1-4-17(5-2,6-3)11-10-15(18)13-8-7-9-14(16)12-13;/h7-12H,4-6H2,1-3H3;1H/q+1;/p-1
• InChIKey: PWCGLPMZUOMTMZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(3-bromophenyl)-3-oxoprop-1-en-1-yl]triethylazanium chloride
• IUPAC Traditional name: [3-(3-bromophenyl)-3-oxoprop-1-en-1-yl]triethylazanium chloride
• Synonyms: 3-(3-bromophenyl)-N,N,N-triethyl-3-oxoprop-1-en-1-aminium chloride

Database IDs

• MDL Number: MFCD01099468
• PubChem SID: 162069264
• PubChem CID: 5708920

CALCULATED PROPERTIES

• Acid pKa: 14.902806
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.44793883
• LogD (pH = 7.4): -0.44793886
• Log P: -0.44793883
• Molar Refractivity: 92.5952 cm^3
• Polarizability: 30.863941 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true