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

• ChemBase ID: 187686
• Molecular Formular: C22H26INO6
• Molecular Mass: 527.34941
• Monoisotopic Mass: 527.08048556
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(cc(cc1)OC)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1O)OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H25NO6.HI/c1-23(2)8-7-13-9-19-21(29-12-28-19)22(27-4)20(13)16(23)11-18(25)15-6-5-14(26-3)10-17(15)24;/h5-6,9-10,16H,7-8,11-12H2,1-4H3;1H
• InChIKey: CPFHTSHOIKWLGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-hydroxy-4-methoxyphenyl)-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-hydroxy-4-methoxyphenyl)-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: 164243596
• PubChem CID: 44654903

CALCULATED PROPERTIES

• Acid pKa: 10.015089
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0224489
• LogD (pH = 7.4): -0.8874228
• Log P: -1.0244777
• Molar Refractivity: 118.7694 cm^3
• Polarizability: 41.6465 Å^3
• Polar Surface Area: 74.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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