5-{1-[4-(ethoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

• ChemBase ID: 190305
• Molecular Formular: C23H26IN5O5
• Molecular Mass: 579.38751
• Monoisotopic Mass: 579.09786696
• SMILES: c1(n(nnn1)c1ccc(C(=O)OCC)cc1)C1c2c(c3c(cc2CC[N+]1(C)C)OCO3)OC.[I-]
• Canonical SMILES: CCOC(=O)c1ccc(cc1)n1nnnc1C1c2c(CC[N+]1(C)C)cc1c(c2OC)OCO1.[I-]
• InChI: InChI=1S/C23H26N5O5.HI/c1-5-31-23(29)14-6-8-16(9-7-14)27-22(24-25-26-27)19-18-15(10-11-28(19,2)3)12-17-20(21(18)30-4)33-13-32-17;/h6-9,12,19H,5,10-11,13H2,1-4H3;1H/q+1;/p-1
• InChIKey: GTTNWSAGNCABNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-[4-(ethoxycarbonyl)phenyl]-1H-1,2,3,4-tetrazol-5-yl}-4-methoxy-6,6-dimethyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide
• IUPAC Traditional name: 5-{1-[4-(ethoxycarbonyl)phenyl]-1,2,3,4-tetrazol-5-yl}-4-methoxy-6,6-dimethyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium iodide

Database IDs

• PubChem SID: 164246215
• PubChem CID: 44656036

CALCULATED PROPERTIES

• Acid pKa: 17.280266
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -1.3349382
• LogD (pH = 7.4): -1.3349382
• Log P: -1.3349382
• Molar Refractivity: 133.4477 cm^3
• Polarizability: 46.38953 Å^3
• Polar Surface Area: 97.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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