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

• ChemBase ID: 190279
• Molecular Formular: C21H26INO4
• Molecular Mass: 483.33991
• Monoisotopic Mass: 483.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1ccccc1)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(c1ccccc1)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H26NO4.HI/c1-22(2)10-9-15-11-18-20(26-13-25-18)21(24-3)19(15)16(22)12-17(23)14-7-5-4-6-8-14;/h4-8,11,16-17,23H,9-10,12-13H2,1-3H3;1H/q+1;/p-1
• InChIKey: CVJRDWOSWPANCA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246189
• PubChem CID: 44657414

CALCULATED PROPERTIES

• Acid pKa: 14.268777
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5283784
• LogD (pH = 7.4): -1.5283772
• Log P: -1.5283784
• Molar Refractivity: 111.1647 cm^3
• Polarizability: 39.05432 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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