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

• ChemBase ID: 188713
• Molecular Formular: C22H28INO5
• Molecular Mass: 513.36589
• Monoisotopic Mass: 513.101221
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(c1ccc(cc1)OC)O.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(c1ccc(cc1)OC)O)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C22H28NO5.HI/c1-23(2)10-9-15-11-19-21(28-13-27-19)22(26-4)20(15)17(23)12-18(24)14-5-7-16(25-3)8-6-14;/h5-8,11,17-18,24H,9-10,12-13H2,1-4H3;1H/q+1;/p-1
• InChIKey: YGNBKWXIPTZLJP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244623
• PubChem CID: 44657324

CALCULATED PROPERTIES

• Acid pKa: 14.274708
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6860496
• LogD (pH = 7.4): -1.6860485
• Log P: -1.6860496
• Molar Refractivity: 117.6279 cm^3
• Polarizability: 41.578835 Å^3
• Polar Surface Area: 57.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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