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

• ChemBase ID: 192579
• Molecular Formular: C21H22Cl2INO4
• Molecular Mass: 550.21415
• Monoisotopic Mass: 548.99706155
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1c(ccc(c1)Cl)Cl.[I-]
• Canonical SMILES: COc1c2OCOc2cc2c1C(CC(=O)c1cc(Cl)ccc1Cl)[N+](CC2)(C)C.[I-]
• InChI: InChI=1S/C21H22Cl2NO4.HI/c1-24(2)7-6-12-8-18-20(28-11-27-18)21(26-3)19(12)16(24)10-17(25)14-9-13(22)4-5-15(14)23;/h4-5,8-9,16H,6-7,10-11H2,1-3H3;1H/q+1;/p-1
• InChIKey: KSCXPEFKXJPCTE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(2,5-dichlorophenyl)-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-(2,5-dichlorophenyl)-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: 164248489
• PubChem CID: 44655861

CALCULATED PROPERTIES

• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 14.122599
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0051518073
• LogD (pH = 7.4): -0.005151677
• Log P: -0.0051518087
• Molar Refractivity: 119.9349 cm^3
• Polarizability: 42.29653 Å^3

PROPERTIES

Product Information

• Salt Data: I-
• Classification: Derivatives & analogs of Natural Compounds