2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium

• ChemBase ID: 3681
• Molecular Formular: C20H21ClNO6+
• Molecular Mass: 406.83684
• Monoisotopic Mass: 406.10574008
• SMILES: CC[n+]1c(C)c(C(=O)OC(C)C)c(c2ccccc2Cl)c(C(=O)O)c1C(=O)O
• Canonical SMILES: CC[n+]1c(C)c(C(=O)OC(C)C)c(c(c1C(=O)O)C(=O)O)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClNO6/c1-5-22-11(4)14(20(27)28-10(2)3)15(12-8-6-7-9-13(12)21)16(18(23)24)17(22)19(25)26/h6-10H,5H2,1-4H3,(H-,23,24,25,26)/p+1
• InChIKey: HMSIYRVIPQHZBI-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dicarboxy-4-(2-chlorophenyl)-1-ethyl-6-methyl-5-[(propan-2-yloxy)carbonyl]pyridin-1-ium
• IUPAC Traditional name: C20H21ClNO6
• Synonyms: 2,3-Dicarboxy-4-(2-Chloro-Phenyl)-1-Ethyl-5-Isopropoxycarbonyl-6-Methyl-Pyridinium

Database IDs

• PubChem SID: 46506866; 160967119
• PubChem CID: 1478

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.2423103
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.6297324
• LogD (pH = 7.4): -4.284099
• Log P: -0.9021691
• Molar Refractivity: 105.1697 cm^3
• Polarizability: 40.71375 Å^3
• Polar Surface Area: 104.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.67
• LOG S: -5.57
• Solubility (Water): 1.19e-03 g/l

DETAILS

DrugBank - DB04055

Drug information: experimental