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

• ChemBase ID: 187941
• Molecular Formular: C19H22INO4S
• Molecular Mass: 487.35175
• Monoisotopic Mass: 487.03142719
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1sccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cccs1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H22NO4S.HI/c1-20(2)7-6-12-9-15-18(24-11-23-15)19(22-3)17(12)13(20)10-14(21)16-5-4-8-25-16;/h4-5,8-9,13H,6-7,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: YHGPRZQGTUUFGX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243851
• PubChem CID: 44659297

CALCULATED PROPERTIES

• Acid pKa: 13.63161
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.3003597
• LogD (pH = 7.4): -1.3003594
• Log P: -1.3003598
• Molar Refractivity: 107.2152 cm^3
• Polarizability: 37.19118 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Complex with CHCl3 Diastereomer & Conformers
• Classification: Rare Derivatives of Natural Compounds