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

• ChemBase ID: 190975
• Molecular Formular: C18H28INO4
• Molecular Mass: 449.32369
• Monoisotopic Mass: 449.10630638
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(C(C)C)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(C(C)C)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C18H28NO4.HI/c1-11(2)14(20)9-13-16-12(6-7-19(13,3)4)8-15-17(18(16)21-5)23-10-22-15;/h8,11,13-14,20H,6-7,9-10H2,1-5H3;1H/q+1;/p-1
• InChIKey: VEJDNLNNOLILES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246885
• PubChem CID: 44654781

CALCULATED PROPERTIES

• Acid pKa: 14.752896
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0085483
• LogD (pH = 7.4): -2.008548
• Log P: -2.0085483
• Molar Refractivity: 100.2963 cm^3
• Polarizability: 34.997486 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: Racemic
• Classification: Rare Derivatives of Natural Compounds