4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}-N,N,N-trimethylanilinium iodide

• ChemBase ID: 83558
• Molecular Formular: C25H26INO2
• Molecular Mass: 499.38391
• Monoisotopic Mass: 499.10082708
• SMILES: [N+](c1ccc(cc1)/C=C/C(=O)c1ccccc1OCc1ccccc1)(C)(C)C.[I-]
• Canonical SMILES: O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)[N+](C)(C)C.[I-]
• InChI: InChI=1S/C25H26NO2.HI/c1-26(2,3)22-16-13-20(14-17-22)15-18-24(27)23-11-7-8-12-25(23)28-19-21-9-5-4-6-10-21;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
• InChIKey: MPJZKZRHXRIVHR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}-N,N,N-trimethylanilinium iodide
• IUPAC Traditional name: 4-{3-[2-(benzyloxy)phenyl]-3-oxoprop-1-en-1-yl}-N,N,N-trimethylanilinium iodide
• Synonyms: 1-[2-(benzyloxy)phenyl]-3-[4-(1,1,1-trimethylammonio)phenyl]prop-2-en-1-one iodide

Database IDs

• MDL Number: MFCD00102449
• PubChem SID: 162070675
• PubChem CID: 5709234

CALCULATED PROPERTIES

• Acid pKa: 16.268314
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5168314
• LogD (pH = 7.4): 1.5168314
• Log P: 1.5168314
• Molar Refractivity: 127.5741 cm^3
• Polarizability: 44.46003 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true