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

• ChemBase ID: 187866
• Molecular Formular: C24H30INO6
• Molecular Mass: 555.40257
• Monoisotopic Mass: 555.11178569
• SMILES: c12C([N+](CCc2cc2c(c1OC)OCO2)(C)C)CC(=O)Cc1cc(c(cc1)OC)OC.[I-]
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)CC1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C24H30NO6.HI/c1-25(2)9-8-16-12-21-23(31-14-30-21)24(29-5)22(16)18(25)13-17(26)10-15-6-7-19(27-3)20(11-15)28-4;/h6-7,11-12,18H,8-10,13-14H2,1-5H3;1H/q+1;/p-1
• InChIKey: FJKWMWKDAFMCPT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243776
• PubChem CID: 44657641

CALCULATED PROPERTIES

• Acid pKa: 14.565436
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1188574
• LogD (pH = 7.4): -1.1188574
• Log P: -1.1188574
• Molar Refractivity: 127.7076 cm^3
• Polarizability: 45.40737 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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