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

• ChemBase ID: 200425
• Molecular Formular: C21H23BrINO4
• Molecular Mass: 560.22009
• Monoisotopic Mass: 558.98551822
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1ccc(cc1)Br.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1ccc(cc1)Br)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H23BrNO4.HI/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13;/h4-7,10,16H,8-9,11-12H2,1-3H3;1H/q+1;/p-1
• InChIKey: HKEOFWQHTMMTOR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256335
• PubChem CID: 44667880

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): -0.44448853
• LogD (pH = 7.4): -0.4444885
• Log P: -0.44448853
• Molar Refractivity: 117.9481 cm^3
• Polarizability: 41.2684 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 14.732225
• H Acceptors: 4

PROPERTIES

Product Information

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