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

• ChemBase ID: 189256
• Molecular Formular: C16H24INO4
• Molecular Mass: 421.27053
• Monoisotopic Mass: 421.07500625
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(O)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(O)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C16H24NO4.HI/c1-10(18)7-12-14-11(5-6-17(12,2)3)8-13-15(16(14)19-4)21-9-20-13;/h8,10,12,18H,5-7,9H2,1-4H3;1H/q+1;/p-1
• InChIKey: IYGSBIVDQYTOEG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245166
• PubChem CID: 44658673

CALCULATED PROPERTIES

• Acid pKa: 15.448547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8960435
• LogD (pH = 7.4): -2.8960435
• Log P: -2.8960435
• Molar Refractivity: 91.3007 cm^3
• Polarizability: 31.322933 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: I-
• Description: Isomers
• Classification: Rare Derivatives of Natural Compounds