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

• ChemBase ID: 187712
• Molecular Formular: C25H34INO4
• Molecular Mass: 539.44623
• Monoisotopic Mass: 539.15325657
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/C1C(CC(=CC1)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/C1CC=C(CC1C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C25H34NO4.HI/c1-16-6-7-18(17(2)12-16)8-9-20(27)14-21-23-19(10-11-26(21,3)4)13-22-24(25(23)28-5)30-15-29-22;/h6,8-9,13,17-18,21H,7,10-12,14-15H2,1-5H3;1H/q+1;/p-1/b9-8+
• InChIKey: KSFASUWLYIAPBU-HRNDJLQDSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243622
• PubChem CID: 44654974

CALCULATED PROPERTIES

• Acid pKa: 17.465225
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.27509987
• LogD (pH = 7.4): 0.27509987
• Log P: 0.27509987
• Molar Refractivity: 131.4781 cm^3
• Polarizability: 46.12156 Å^3
• Polar Surface Area: 44.76 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