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

• ChemBase ID: 192759
• Molecular Formular: C17H24INO4
• Molecular Mass: 433.28123
• Monoisotopic Mass: 433.07500625
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CC.[I-]
• Canonical SMILES: CCC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C17H24NO4.HI/c1-5-12(19)9-13-15-11(6-7-18(13,2)3)8-14-16(17(15)20-4)22-10-21-14;/h8,13H,5-7,9-10H2,1-4H3;1H/q+1;/p-1
• InChIKey: IFUWRHIVASQKCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248669
• PubChem CID: 44657282

CALCULATED PROPERTIES

• Acid pKa: 17.291618
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.9373188
• LogD (pH = 7.4): -1.9373188
• Log P: -1.9373188
• Molar Refractivity: 94.6862 cm^3
• Polarizability: 32.615875 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