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

• ChemBase ID: 187829
• Molecular Formular: C23H28INO6
• Molecular Mass: 541.37599
• Monoisotopic Mass: 541.09613562
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)c1cc(c(cc1)OC)OC.[I-]
• Canonical SMILES: COc1cc(ccc1OC)C(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C23H28NO6.HI/c1-24(2)9-8-15-11-20-22(30-13-29-20)23(28-5)21(15)16(24)12-17(25)14-6-7-18(26-3)19(10-14)27-4;/h6-7,10-11,16H,8-9,12-13H2,1-5H3;1H/q+1;/p-1
• InChIKey: MGVPIGSYAVXPGW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-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: 164243739
• PubChem CID: 44656798

CALCULATED PROPERTIES

• Acid pKa: 14.818788
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5285836
• LogD (pH = 7.4): -1.5285836
• Log P: -1.5285836
• Molar Refractivity: 123.2517 cm^3
• Polarizability: 43.552 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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