4-methoxy-6,6-dimethyl-5-(3,3,3-trifluoro-2-hydroxypropyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 189217
• Molecular Formular: C16H21F3INO4
• Molecular Mass: 475.2419196
• Monoisotopic Mass: 475.04674082
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(C(F)(F)F)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(C(F)(F)F)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C16H21F3NO4.HI/c1-20(2)5-4-9-6-11-14(24-8-23-11)15(22-3)13(9)10(20)7-12(21)16(17,18)19;/h6,10,12,21H,4-5,7-8H2,1-3H3;1H/q+1;/p-1
• InChIKey: JKMSCHQVMAQOJT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245127
• PubChem CID: 44655938

CALCULATED PROPERTIES

• Acid pKa: 11.192593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2977386
• LogD (pH = 7.4): -2.2964277
• Log P: -2.2977552
• Molar Refractivity: 92.0022 cm^3
• Polarizability: 30.730059 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Eritro/Treo (3:2)
• Classification: Rare Derivatives of Natural Compounds