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

• ChemBase ID: 217654
• Molecular Formular: C22H24INO4
• Molecular Mass: 493.33473
• Monoisotopic Mass: 493.07500625
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1ccccc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H24NO4.HI/c1-23(2)12-11-16-14-19-21(27-15-26-19)22(24-3)20(16)18(23)10-7-13-25-17-8-5-4-6-9-17;/h4-6,8-9,14,18H,11-13,15H2,1-3H3;1H/q+1;/p-1
• InChIKey: SNYIQYFROJQYDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273564
• PubChem CID: 16418575

CALCULATED PROPERTIES

• Acid pKa: 18.457737
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.56458265
• LogD (pH = 7.4): -0.56458265
• Log P: -0.56458265
• Molar Refractivity: 114.8398 cm^3
• Polarizability: 39.859123 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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