[2-(4-methoxyphenyl)ethyl]trimethylazanium iodide

• ChemBase ID: 112122
• Molecular Formular: C12H20INO
• Molecular Mass: 321.19777
• Monoisotopic Mass: 321.05896227
• SMILES: [I-].COc1ccc(CC[N+](C)(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)CC[N+](C)(C)C.[I-]
• InChI: InChI=1S/C12H20NO.HI/c1-13(2,3)10-9-11-5-7-12(14-4)8-6-11;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: UIPKXIBGSRZQKU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methoxyphenyl)ethyl]trimethylazanium iodide
• IUPAC Traditional name: [2-(4-methoxyphenyl)ethyl]trimethylazanium iodide
• Synonyms: O-METHYL CANDICINE IODIDE

Database IDs

• CAS Number: 27946-67-4
• PubChem SID: 162097370
• PubChem CID: 24191564

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.116704
• LogD (pH = 7.4): -2.116704
• Log P: -2.116704
• Molar Refractivity: 71.7325 cm^3
• Polarizability: 23.453253 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222656

MP Biomedicals Rare Chemical collection