1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide

• ChemBase ID: 201999
• Molecular Formular: C20H26INO3
• Molecular Mass: 455.32981
• Monoisotopic Mass: 455.0957417
• SMILES: [N+]1(C(c2c(cc(c(c2)OC)OC)CC1)Cc1ccc(cc1)O)(C)C.[I-]
• Canonical SMILES: COc1cc2c(cc1OC)CC[N+](C2Cc1ccc(cc1)O)(C)C.[I-]
• InChI: InChI=1S/C20H25NO3.HI/c1-21(2)10-9-15-12-19(23-3)20(24-4)13-17(15)18(21)11-14-5-7-16(22)8-6-14;/h5-8,12-13,18H,9-11H2,1-4H3;1H
• InChIKey: YINKCESSROTJJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium iodide
• IUPAC Traditional name: 1-[(4-hydroxyphenyl)methyl]-6,7-dimethoxy-2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium iodide

Database IDs

• PubChem SID: 164257909
• PubChem CID: 2752260

CALCULATED PROPERTIES

• Acid pKa: 10.059018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7524562
• LogD (pH = 7.4): -0.6576561
• Log P: -0.753812
• Molar Refractivity: 107.769 cm^3
• Polarizability: 37.175385 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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