1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol hydroiodide

• ChemBase ID: 188758
• Molecular Formular: C22H28INO6
• Molecular Mass: 529.36529
• Monoisotopic Mass: 529.09613562
• SMILES: c12C(CC(c3cc(c(cc3)OC)OC)O)N(CCc2cc2c(c1OC)OCO2)C.I
• Canonical SMILES: COc1cc(ccc1OC)C(CC1N(C)CCc2c1c(OC)c1c(c2)OCO1)O.I
• InChI: InChI=1S/C22H27NO6.HI/c1-23-8-7-14-10-19-21(29-12-28-19)22(27-4)20(14)15(23)11-16(24)13-5-6-17(25-2)18(9-13)26-3;/h5-6,9-10,15-16,24H,7-8,11-12H2,1-4H3;1H
• InChIKey: GSJOBDJYTGMIFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethan-1-ol hydroiodide
• IUPAC Traditional name: 1-(3,4-dimethoxyphenyl)-2-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}ethanol hydroiodide

Database IDs

• PubChem SID: 164244668
• PubChem CID: 52993623

CALCULATED PROPERTIES

• Acid pKa: 14.3743725
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.33601075
• LogD (pH = 7.4): 1.9696456
• Log P: 2.3186157
• Molar Refractivity: 108.1775 cm^3
• Polarizability: 42.339558 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HI
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds