5-(3-hydroxy-3-methylbut-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: 217653
• Molecular Formular: C18H24INO4
• Molecular Mass: 445.29193
• Monoisotopic Mass: 445.07500625
• SMILES: c12c(c3c(cc2CC[N+](C1C#CC(O)(C)C)(C)C)OCO3)OC.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(C#CC(O)(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C18H24NO4.HI/c1-18(2,20)8-6-13-15-12(7-9-19(13,3)4)10-14-16(17(15)21-5)23-11-22-14;/h10,13,20H,7,9,11H2,1-5H3;1H/q+1;/p-1
• InChIKey: HALKRJPWCBVJCV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-hydroxy-3-methylbut-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-hydroxy-3-methylbut-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: 164273563
• PubChem CID: 16417646

CALCULATED PROPERTIES

• Acid pKa: 13.698032
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2015824
• LogD (pH = 7.4): -2.2015784
• Log P: -2.2015827
• Molar Refractivity: 99.6369 cm^3
• Polarizability: 33.90377 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