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

• ChemBase ID: 187745
• Molecular Formular: C22H30INO4
• Molecular Mass: 499.38237
• Monoisotopic Mass: 499.12195645
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C1CC=C(CC1)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C1CCC(=CC1)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H30NO4.HI/c1-14-5-7-15(8-6-14)18(24)12-17-20-16(9-10-23(17,2)3)11-19-21(22(20)25-4)27-13-26-19;/h5,11,15,17H,6-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: VLPOACCXDIOSBY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243655
• PubChem CID: 44656575

CALCULATED PROPERTIES

• Acid pKa: 17.048079
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.64291286
• LogD (pH = 7.4): -0.64291286
• Log P: -0.64291286
• Molar Refractivity: 116.6601 cm^3
• Polarizability: 40.840786 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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