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

• ChemBase ID: 187789
• Molecular Formular: C21H30INO4
• Molecular Mass: 487.37167
• Monoisotopic Mass: 487.12195645
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCC=C(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCC=C(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H30NO4.HI/c1-14(2)7-6-8-16(23)12-17-19-15(9-10-22(17,3)4)11-18-20(21(19)24-5)26-13-25-18;/h7,11,17H,6,8-10,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: NUYHXMRSBXGUML-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243699
• PubChem CID: 44657323

CALCULATED PROPERTIES

• Acid pKa: 17.218662
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7221732
• LogD (pH = 7.4): -0.7221732
• Log P: -0.7221732
• Molar Refractivity: 113.8878 cm^3
• Polarizability: 39.72683 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Z/E
• Classification: Rare Derivatives of Natural Compounds