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

• ChemBase ID: 201824
• Molecular Formular: C19H24INO6
• Molecular Mass: 489.30143
• Monoisotopic Mass: 489.06483549
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1C(=O)OCC1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCOC1=O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H24NO6.HI/c1-20(2)6-4-11-8-15-17(26-10-25-15)18(23-3)16(11)13(20)9-14(21)12-5-7-24-19(12)22;/h8,12-13H,4-7,9-10H2,1-3H3;1H/q+1;/p-1
• InChIKey: AHWJFOFPHBGBEQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257734
• PubChem CID: 52993901

CALCULATED PROPERTIES

• Acid pKa: 8.226021
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.2726445
• LogD (pH = 7.4): -1.5992723
• Log P: -2.5302787
• Molar Refractivity: 104.0154 cm^3
• Polarizability: 36.399178 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Ring-chain Tautomers
• Classification: Rare Derivatives of Natural Compounds