5-[3-(4-formyl-2-methoxyphenoxy)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: 217791
• Molecular Formular: C24H26INO6
• Molecular Mass: 551.37081
• Monoisotopic Mass: 551.08048556
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCOc1c(cc(C=O)cc1)OC)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1cc(C=O)ccc1OCC#CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H26NO6.HI/c1-25(2)10-9-17-13-21-23(31-15-30-21)24(28-4)22(17)18(25)6-5-11-29-19-8-7-16(14-26)12-20(19)27-3;/h7-8,12-14,18H,9-11,15H2,1-4H3;1H/q+1;/p-1
• InChIKey: PWUMOYSHXVWLFA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4-formyl-2-methoxyphenoxy)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-formyl-2-methoxyphenoxy)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: 164273701
• PubChem CID: 16419550

CALCULATED PROPERTIES

• Acid pKa: 17.357002
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0097516
• LogD (pH = 7.4): -1.0097516
• Log P: -1.0097516
• Molar Refractivity: 127.887 cm^3
• Polarizability: 44.296875 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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