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

• ChemBase ID: 190324
• Molecular Formular: C23H28INO4
• Molecular Mass: 509.37719
• Monoisotopic Mass: 509.10630638
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(cc1)CC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1)CC)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H28NO4.HI/c1-5-15-6-8-16(9-7-15)19(25)13-18-21-17(10-11-24(18,2)3)12-20-22(23(21)26-4)28-14-27-20;/h6-9,12,18H,5,10-11,13-14H2,1-4H3;1H/q+1;/p-1
• InChIKey: BSNGVBMXJFCXPJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-ethylphenyl)-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-(4-ethylphenyl)-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: 164246234
• PubChem CID: 44659275

CALCULATED PROPERTIES

• Acid pKa: 14.902007
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2552511
• LogD (pH = 7.4): -0.25525108
• Log P: -0.2552511
• Molar Refractivity: 119.9675 cm^3
• Polarizability: 42.095997 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds