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

• ChemBase ID: 194545
• Molecular Formular: C22H28INO4
• Molecular Mass: 497.36649
• Monoisotopic Mass: 497.10630638
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(Cc1ccccc1)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(Cc1ccccc1)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H28NO4.HI/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15;/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: AAUGQMOTCGIPFI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250455
• PubChem CID: 44656992

CALCULATED PROPERTIES

• Acid pKa: 14.937451
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2397171
• LogD (pH = 7.4): -1.2397169
• Log P: -1.2397171
• Molar Refractivity: 115.9197 cm^3
• Polarizability: 40.82245 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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