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

• ChemBase ID: 189994
• Molecular Formular: C19H28INO4
• Molecular Mass: 461.33439
• Monoisotopic Mass: 461.10630638
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)C(C)(C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)C(C)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C19H28NO4.HI/c1-19(2,3)15(21)10-13-16-12(7-8-20(13,4)5)9-14-17(18(16)22-6)24-11-23-14;/h9,13H,7-8,10-11H2,1-6H3;1H/q+1;/p-1
• InChIKey: SIZYSSQZJIFIHW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245904
• PubChem CID: 44655141

CALCULATED PROPERTIES

• Acid pKa: 17.039934
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8383183
• LogD (pH = 7.4): -0.8383183
• Log P: -0.8383183
• Molar Refractivity: 103.7617 cm^3
• Polarizability: 36.291164 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: Derivatives & analogs of Natural Compounds