4-methoxy-6,6-dimethyl-5-{3-[(2-oxo-2H-chromen-7-yl)oxy]prop-1-yn-1-yl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 218213
• Molecular Formular: C25H24INO6
• Molecular Mass: 561.36563
• Monoisotopic Mass: 561.06483549
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1cc2oc(=O)ccc2cc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccc3c(c1)oc(=O)cc3)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H24NO6.HI/c1-26(2)11-10-17-13-21-24(31-15-30-21)25(28-3)23(17)19(26)5-4-12-29-18-8-6-16-7-9-22(27)32-20(16)14-18;/h6-9,13-14,19H,10-12,15H2,1-3H3;1H/q+1;/p-1
• InChIKey: ZMDVADPITIMUOM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-{3-[(2-oxo-2H-chromen-7-yl)oxy]prop-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-[(2-oxochromen-7-yl)oxy]prop-1-yn-1-yl}-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164274123
• PubChem CID: 16420413

CALCULATED PROPERTIES

• Acid pKa: 17.243595
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.75446886
• LogD (pH = 7.4): -0.75446886
• Log P: -0.75446886
• Molar Refractivity: 130.3304 cm^3
• Polarizability: 45.25014 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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