4-methoxy-6,6-dimethyl-5-[(3E)-2-oxo-4-phenylbut-3-en-1-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 187722
• Molecular Formular: C23H26INO4
• Molecular Mass: 507.36131
• Monoisotopic Mass: 507.09065632
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/c1ccccc1.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/c1ccccc1)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C23H26NO4.HI/c1-24(2)12-11-17-13-20-22(28-15-27-20)23(26-3)21(17)19(24)14-18(25)10-9-16-7-5-4-6-8-16;/h4-10,13,19H,11-12,14-15H2,1-3H3;1H/q+1;/p-1/b10-9+
• InChIKey: MACOTXNMTLXLKP-RRABGKBLSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243632
• PubChem CID: 44659872

CALCULATED PROPERTIES

• Acid pKa: 17.306967
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.2784227
• LogD (pH = 7.4): -0.2784227
• Log P: -0.2784227
• Molar Refractivity: 120.4755 cm^3
• Polarizability: 42.025726 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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