[5-(4-methoxyphenyl)-3-oxopent-4-en-1-yl]trimethylazanium iodide

• ChemBase ID: 83591
• Molecular Formular: C15H22INO2
• Molecular Mass: 375.24515
• Monoisotopic Mass: 375.06952695
• SMILES: [N+](CCC(=O)/C=C/c1ccc(cc1)OC)(C)(C)C.[I-]
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C15H22NO2.HI/c1-16(2,3)12-11-14(17)8-5-13-6-9-15(18-4)10-7-13;/h5-10H,11-12H2,1-4H3;1H/q+1;/p-1
• InChIKey: NLGABUGFFQBBCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-methoxyphenyl)-3-oxopent-4-en-1-yl]trimethylazanium iodide
• IUPAC Traditional name: [5-(4-methoxyphenyl)-3-oxopent-4-en-1-yl]trimethylazanium iodide
• Synonyms: [5-(4-methoxyphenyl)-3-oxopent-4-enyl](trimethyl)ammonium iodide

Database IDs

• MDL Number: MFCD00101337
• PubChem SID: 162070708
• PubChem CID: 5709259

CALCULATED PROPERTIES

• Acid pKa: 17.660112
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.7257849
• LogD (pH = 7.4): -1.7257849
• Log P: -1.7257849
• Molar Refractivity: 87.1162 cm^3
• Polarizability: 28.951773 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true