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

• ChemBase ID: 189695
• Molecular Formular: C23H28INO5
• Molecular Mass: 525.37659
• Monoisotopic Mass: 525.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)CCc1ccc(cc1)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)CCc1ccc(cc1)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H27NO5.HI/c1-24(2)11-10-16-12-20-22(29-14-28-20)23(27-3)21(16)19(24)13-18(26)9-6-15-4-7-17(25)8-5-15;/h4-5,7-8,12,19H,6,9-11,13-14H2,1-3H3;1H
• InChIKey: WPOATTZIYRIDRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(4-hydroxyphenyl)-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-[4-(4-hydroxyphenyl)-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: 164245605
• PubChem CID: 44658597

CALCULATED PROPERTIES

• Acid pKa: 9.505301
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6576214
• LogD (pH = 7.4): -0.38546306
• Log P: -0.6625115
• Molar Refractivity: 121.3631 cm^3
• Polarizability: 42.806103 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Description: Diastereomers & Conformers
• Classification: Rare Derivatives of Natural Compounds