[(4E)-2-ethyl-3-oxo-5-phenylpent-4-en-1-yl]trimethylazanium iodide

• ChemBase ID: 181969
• Molecular Formular: C16H24INO
• Molecular Mass: 373.27233
• Monoisotopic Mass: 373.09026239
• SMILES: C(=C\c1ccccc1)/C(=O)C(C[N+](C)(C)C)CC.[I-]
• Canonical SMILES: CCC(C(=O)/C=C/c1ccccc1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C16H24NO.HI/c1-5-15(13-17(2,3)4)16(18)12-11-14-9-7-6-8-10-14;/h6-12,15H,5,13H2,1-4H3;1H/q+1;/p-1/b12-11+
• InChIKey: ABTHCAXIROIFOU-CALJPSDSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4E)-2-ethyl-3-oxo-5-phenylpent-4-en-1-yl]trimethylazanium iodide
• IUPAC Traditional name: [(4E)-2-ethyl-3-oxo-5-phenylpent-4-en-1-yl]trimethylazanium iodide

Database IDs

• PubChem SID: 164237879
• PubChem CID: 13912052

CALCULATED PROPERTIES

• Acid pKa: 18.744967
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.58055866
• LogD (pH = 7.4): -0.58055866
• Log P: -0.58055866
• Molar Refractivity: 89.8285 cm^3
• Polarizability: 30.15244 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds