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

• ChemBase ID: 185235
• Molecular Formular: C14H20INO2
• Molecular Mass: 361.21857
• Monoisotopic Mass: 361.05387689
• SMILES: [N+]1(=Cc2c(CC1(C)C)cc(c(c2)OC)OC)C.[I-]
• Canonical SMILES: COc1cc2C=[N+](C)C(Cc2cc1OC)(C)C.[I-]
• InChI: InChI=1S/C14H20NO2.HI/c1-14(2)8-10-6-12(16-4)13(17-5)7-11(10)9-15(14)3;/h6-7,9H,8H2,1-5H3;1H/q+1;/p-1
• InChIKey: ZXRSSJPHPUEJBW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241145
• PubChem CID: 2852489

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1726829
• LogD (pH = 7.4): -1.1726829
• Log P: -1.1726829
• Molar Refractivity: 81.0004 cm^3
• Polarizability: 26.600475 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: Rare Derivatives of Natural Compounds