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

• ChemBase ID: 187851
• Molecular Formular: C23H28INO6
• Molecular Mass: 541.37599
• Monoisotopic Mass: 541.09613562
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(OC)cccc1OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1c(OC)cccc1OC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H28NO6.HI/c1-24(2)10-9-14-11-19-22(30-13-29-19)23(28-5)20(14)15(24)12-16(25)21-17(26-3)7-6-8-18(21)27-4;/h6-8,11,15H,9-10,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: SHXKOJJLLQKBKR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,6-dimethoxyphenyl)-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-(2,6-dimethoxyphenyl)-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: 164243761
• PubChem CID: 44659902

CALCULATED PROPERTIES

• Acid pKa: 13.85601
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5285836
• LogD (pH = 7.4): -1.5285834
• Log P: -1.5285836
• Molar Refractivity: 123.2517 cm^3
• Polarizability: 43.554867 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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