6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

• ChemBase ID: 189907
• Molecular Formular: C12H16INO2
• Molecular Mass: 333.16541
• Monoisotopic Mass: 333.02257676
• SMILES: [N+]1(=Cc2c(cc(c(c2)OC)OC)CC1)C.[I-]
• Canonical SMILES: COc1cc2C=[N+](C)CCc2cc1OC.[I-]
• InChI: InChI=1S/C12H16NO2.HI/c1-13-5-4-9-6-11(14-2)12(15-3)7-10(9)8-13;/h6-8H,4-5H2,1-3H3;1H/q+1;/p-1
• InChIKey: DMOMXUSXIBJYED-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164245817
• PubChem CID: 2826990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8698345
• LogD (pH = 7.4): -1.8698345
• Log P: -1.8698345
• Molar Refractivity: 71.9434 cm^3
• Polarizability: 22.916357 Å^3
• Polar Surface Area: 21.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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