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

• ChemBase ID: 190292
• Molecular Formular: C22H26INO4
• Molecular Mass: 495.35061
• Monoisotopic Mass: 495.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1ccccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)Cc1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H26NO4.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;/h4-8,12,18H,9-11,13-14H2,1-3H3;1H/q+1;/p-1
• InChIKey: NGXFSARECIWXPC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246202
• PubChem CID: 44655876

CALCULATED PROPERTIES

• Acid pKa: 14.987894
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.80351484
• LogD (pH = 7.4): -0.80351484
• Log P: -0.8035149
• Molar Refractivity: 114.7812 cm^3
• Polarizability: 40.3522 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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