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

• ChemBase ID: 187720
• Molecular Formular: C25H32INO4
• Molecular Mass: 537.43035
• Monoisotopic Mass: 537.13760651
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(cc1)CC(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1)CC(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H32NO4.HI/c1-16(2)12-17-6-8-18(9-7-17)21(27)14-20-23-19(10-11-26(20,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6-9,13,16,20H,10-12,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: WUWXOGZFWFWPGC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243630
• PubChem CID: 44657158

CALCULATED PROPERTIES

• Acid pKa: 14.894379
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.47633666
• LogD (pH = 7.4): 0.4763367
• Log P: 0.47633666
• Molar Refractivity: 129.1171 cm^3
• Polarizability: 45.778656 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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