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

• ChemBase ID: 187824
• Molecular Formular: C19H22INO5
• Molecular Mass: 471.28615
• Monoisotopic Mass: 471.05427081
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1occc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccco1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H22NO5.HI/c1-20(2)7-6-12-9-16-18(25-11-24-16)19(22-3)17(12)13(20)10-14(21)15-5-4-8-23-15;/h4-5,8-9,13H,6-7,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: MVVGDJWWYZRQEH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243734
• PubChem CID: 52993551

CALCULATED PROPERTIES

• Acid pKa: 13.041988
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.1529944
• LogD (pH = 7.4): -2.152993
• Log P: -2.1529946
• Molar Refractivity: 102.7162 cm^3
• Polarizability: 35.40178 Å^3
• Polar Surface Area: 57.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Rare Derivatives of Natural Compounds