5-(3-hydroxyprop-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: 217738
• Molecular Formular: C16H20INO4
• Molecular Mass: 417.23877
• Monoisotopic Mass: 417.04370613
• SMILES: c12c(c3c(cc2CC[N+](C1C#CCO)(C)C)OCO3)OC.[I-]
• Canonical SMILES: OCC#CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C16H20NO4.HI/c1-17(2)7-6-11-9-13-15(21-10-20-13)16(19-3)14(11)12(17)5-4-8-18;/h9,12,18H,6-8,10H2,1-3H3;1H/q+1;/p-1
• InChIKey: WZBGCVQYRZJNTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxyprop-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-hydroxyprop-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: 164273648
• PubChem CID: 16417766

CALCULATED PROPERTIES

• Acid pKa: 14.092983
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8987343
• LogD (pH = 7.4): -2.8987327
• Log P: -2.8987343
• Molar Refractivity: 90.5799 cm^3
• Polarizability: 30.231592 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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