4-methoxy-6,6-dimethyl-5-{2-oxo-3-[4-(propan-2-yloxy)phenyl]propyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187846
• Molecular Formular: C25H32INO5
• Molecular Mass: 553.42975
• Monoisotopic Mass: 553.13252113
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1ccc(OC(C)C)cc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)Cc1ccc(cc1)OC(C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H32NO5.HI/c1-16(2)31-20-8-6-17(7-9-20)12-19(27)14-21-23-18(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6-9,13,16,21H,10-12,14-15H2,1-5H3;1H/q+1;/p-1
• InChIKey: HBLMSDMFQBCVSW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6,6-dimethyl-5-{2-oxo-3-[4-(propan-2-yloxy)phenyl]propyl}-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-[3-(4-isopropoxyphenyl)-2-oxopropyl]-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164243756
• PubChem CID: 44655389

CALCULATED PROPERTIES

• Acid pKa: 14.879831
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.18780315
• LogD (pH = 7.4): -0.18780313
• Log P: -0.18780315
• Molar Refractivity: 130.4118 cm^3
• Polarizability: 46.554676 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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