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

• ChemBase ID: 187853
• Molecular Formular: C26H36INO4
• Molecular Mass: 553.47281
• Monoisotopic Mass: 553.16890664
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)/C=C/C1C(=CCCC1(C)C)C.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)/C=C/C1C(=CCCC1(C)C)C)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C26H36NO4.HI/c1-17-8-7-12-26(2,3)20(17)10-9-19(28)15-21-23-18(11-13-27(21,4)5)14-22-24(25(23)29-6)31-16-30-22;/h8-10,14,20-21H,7,11-13,15-16H2,1-6H3;1H/q+1;/p-1/b10-9+
• InChIKey: FBJIMHZEFFXCFU-RRABGKBLSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243763
• PubChem CID: 44660029

CALCULATED PROPERTIES

• Acid pKa: 17.454382
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.575147
• LogD (pH = 7.4): 0.575147
• Log P: 0.575147
• Molar Refractivity: 135.9532 cm^3
• Polarizability: 47.96349 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