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

• ChemBase ID: 187784
• Molecular Formular: C22H26INO5
• Molecular Mass: 511.35001
• Monoisotopic Mass: 511.08557094
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(ccc(c1)C)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(C)ccc1O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H25NO5.HI/c1-13-5-6-17(24)15(9-13)18(25)11-16-20-14(7-8-23(16,2)3)10-19-21(22(20)26-4)28-12-27-19;/h5-6,9-10,16H,7-8,11-12H2,1-4H3;1H
• InChIKey: HJWSTBSVTHAJPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2-hydroxy-5-methylphenyl)-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-5-methylphenyl)-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: 164243694
• PubChem CID: 44659806

CALCULATED PROPERTIES

• Acid pKa: 10.459314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35273764
• LogD (pH = 7.4): -0.30478433
• Log P: -0.3533851
• Molar Refractivity: 117.3474 cm^3
• Polarizability: 40.873604 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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