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

• ChemBase ID: 189480
• Molecular Formular: C26H34INO4
• Molecular Mass: 551.45693
• Monoisotopic Mass: 551.15325657
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(cc1)CCCCC.[I-]
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C26H34NO4.HI/c1-5-6-7-8-18-9-11-19(12-10-18)22(28)16-21-24-20(13-14-27(21,2)3)15-23-25(26(24)29-4)31-17-30-23;/h9-12,15,21H,5-8,13-14,16-17H2,1-4H3;1H/q+1;/p-1
• InChIKey: HGPRJFRQCRYCJV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245390
• PubChem CID: 44660342

CALCULATED PROPERTIES

• Acid pKa: 14.897798
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0784549
• LogD (pH = 7.4): 1.0784549
• Log P: 1.0784549
• Molar Refractivity: 133.7705 cm^3
• Polarizability: 47.620876 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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