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

• ChemBase ID: 187778
• Molecular Formular: C24H30INO7
• Molecular Mass: 571.40197
• Monoisotopic Mass: 571.10670031
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc(c(c(c1)OC)OC)OC.[I-]
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H30NO7.HI/c1-25(2)8-7-14-9-20-23(32-13-31-20)24(30-6)21(14)16(25)12-17(26)15-10-18(27-3)22(29-5)19(11-15)28-4;/h9-11,16H,7-8,12-13H2,1-6H3;1H/q+1;/p-1
• InChIKey: OYGNBTVFZGWTCY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243688
• PubChem CID: 44659398

CALCULATED PROPERTIES

• Acid pKa: 14.686556
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.686255
• LogD (pH = 7.4): -1.686255
• Log P: -1.686255
• Molar Refractivity: 129.7149 cm^3
• Polarizability: 46.090572 Å^3
• Polar Surface Area: 72.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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