5-[2-(2-hydroxyphenyl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187805
• Molecular Formular: C21H24INO5
• Molecular Mass: 497.32343
• Monoisotopic Mass: 497.06992087
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(O)cccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccccc1O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H23NO5.HI/c1-22(2)9-8-13-10-18-20(27-12-26-18)21(25-3)19(13)15(22)11-17(24)14-6-4-5-7-16(14)23;/h4-7,10,15H,8-9,11-12H2,1-3H3;1H
• InChIKey: YBIFRNAHHFGZGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-hydroxyphenyl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[2-(2-hydroxyphenyl)-2-oxoethyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243715
• PubChem CID: 44659839

CALCULATED PROPERTIES

• Acid pKa: 10.108576
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8652709
• LogD (pH = 7.4): -0.75932175
• Log P: -0.8668065
• Molar Refractivity: 112.3062 cm^3
• Polarizability: 39.112316 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds