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

• ChemBase ID: 218671
• Molecular Formular: C22H23FINO4
• Molecular Mass: 511.3251932
• Monoisotopic Mass: 511.06558444
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1ccc(F)cc1)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CCOc1ccc(cc1)F)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H23FNO4.HI/c1-24(2)11-10-15-13-19-21(28-14-27-19)22(25-3)20(15)18(24)5-4-12-26-17-8-6-16(23)7-9-17;/h6-9,13,18H,10-12,14H2,1-3H3;1H/q+1;/p-1
• InChIKey: XYDCDXTZZBNELT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274581
• PubChem CID: 16422602

CALCULATED PROPERTIES

• Acid pKa: 17.87043
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.42188072
• LogD (pH = 7.4): -0.42188072
• Log P: -0.42188072
• Molar Refractivity: 115.0562 cm^3
• Polarizability: 39.54256 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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