trimethyl[(4E)-3-oxo-2-pentyl-5-phenylpent-4-en-1-yl]azanium iodide

• ChemBase ID: 180852
• Molecular Formular: C19H30INO
• Molecular Mass: 415.35207
• Monoisotopic Mass: 415.13721259
• SMILES: C(=C\c1ccccc1)/C(=O)C(C[N+](C)(C)C)CCCCC.[I-]
• Canonical SMILES: CCCCCC(C(=O)/C=C/c1ccccc1)C[N+](C)(C)C.[I-]
• InChI: InChI=1S/C19H30NO.HI/c1-5-6-8-13-18(16-20(2,3)4)19(21)15-14-17-11-9-7-10-12-17;/h7,9-12,14-15,18H,5-6,8,13,16H2,1-4H3;1H/q+1;/p-1/b15-14+
• InChIKey: DIVHWQLDWZPWRL-WPDLWGESSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236762
• PubChem CID: 44655272

CALCULATED PROPERTIES

• Acid pKa: 18.558386
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.7531473
• LogD (pH = 7.4): 0.7531473
• Log P: 0.7531473
• Molar Refractivity: 103.6315 cm^3
• Polarizability: 35.692295 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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