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

• ChemBase ID: 187617
• Molecular Formular: C20H26INO6
• Molecular Mass: 503.32801
• Monoisotopic Mass: 503.08048556
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1(C(=O)OCC1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1(C)CCOC1=O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C20H26NO6.HI/c1-20(6-8-25-19(20)23)15(22)10-13-16-12(5-7-21(13,2)3)9-14-17(18(16)24-4)27-11-26-14;/h9,13H,5-8,10-11H2,1-4H3;1H/q+1;/p-1
• InChIKey: HYWDKTHKCZNDKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243527
• PubChem CID: 44658218

CALCULATED PROPERTIES

• Acid pKa: 15.985771
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.9742645
• LogD (pH = 7.4): -1.9742645
• Log P: -1.9742645
• Molar Refractivity: 108.5164 cm^3
• Polarizability: 38.22981 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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