(2-{4,5-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl}ethyl)(ethyl)dimethylazanium iodide

• ChemBase ID: 198594
• Molecular Formular: C23H32INO3
• Molecular Mass: 497.40955
• Monoisotopic Mass: 497.14269189
• SMILES: c1(/C=C/c2ccc(cc2)OC)c(cc(c(c1)OC)OC)CC[N+](CC)(C)C.[I-]
• Canonical SMILES: COc1cc(/C=C/c2ccc(cc2)OC)c(cc1OC)CC[N+](CC)(C)C.[I-]
• InChI: InChI=1S/C23H32NO3.HI/c1-7-24(2,3)15-14-20-17-23(27-6)22(26-5)16-19(20)11-8-18-9-12-21(25-4)13-10-18;/h8-13,16-17H,7,14-15H2,1-6H3;1H/q+1;/p-1/b11-8+
• InChIKey: OAJXFVXTXOOERF-YGCVIUNWSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-{4,5-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl}ethyl)(ethyl)dimethylazanium iodide
• IUPAC Traditional name: (2-{4,5-dimethoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl}ethyl)(ethyl)dimethylazanium iodide

Database IDs

• PubChem SID: 164254504
• PubChem CID: 44668012

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.26460236
• LogD (pH = 7.4): 0.26460236
• Log P: 0.26460236
• Molar Refractivity: 124.8623 cm^3
• Polarizability: 43.515427 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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