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

• ChemBase ID: 189806
• Molecular Formular: C23H28INO4
• Molecular Mass: 509.37719
• Monoisotopic Mass: 509.10630638
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(cc(cc1)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H28NO4.HI/c1-14-6-7-17(15(2)10-14)19(25)12-18-21-16(8-9-24(18,3)4)11-20-22(23(21)26-5)28-13-27-20;/h6-7,10-11,18H,8-9,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: WOLZTAVMLPBCQC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245716
• PubChem CID: 44655104

CALCULATED PROPERTIES

• Acid pKa: 15.018521
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18639839
• LogD (pH = 7.4): -0.18639837
• Log P: -0.18639839
• Molar Refractivity: 120.4077 cm^3
• Polarizability: 42.020596 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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