1-[2-(carboxylatomethoxy)ethyl]-1-[2-(carboxymethoxy)ethyl]-4-[(4-chlorophenyl)(phenyl)methyl](2H8)piperazin-1-ium

• ChemBase ID: 164021
• Molecular Formular: C25H31ClN2O6
• Molecular Mass: 490.97644
• Monoisotopic Mass: 490.1870644
• SMILES: c1c(ccc(c1)C(N1CC[N+](CC1)(CCOCC(=O)O)CCOCC(=O)[O-])c1ccccc1)Cl
• Canonical SMILES: [O-]C(=O)COCC[N+]1(CCOCC(=O)O)CCN(CC1)C(c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C25H31ClN2O6/c26-22-8-6-21(7-9-22)25(20-4-2-1-3-5-20)27-10-12-28(13-11-27,14-16-33-18-23(29)30)15-17-34-19-24(31)32/h1-9,25H,10-19H2,(H-,29,30,31,32)
• InChIKey: VKPYANPWHPCCJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(carboxylatomethoxy)ethyl]-1-[2-(carboxymethoxy)ethyl]-4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-ium
• IUPAC Traditional name: 1-[2-(carboxylatomethoxy)ethyl]-1-[2-(carboxymethoxy)ethyl]-4-[(4-chlorophenyl)(phenyl)methyl](^2H₈)piperazin-1-ium
• Synonyms: 2-(p-chlorobenzhydrylpiperazine)-[N,N-bis(2-ethoxyacetic acid)]-d8; Cetirizine-d8 N-(2-Ethoxyacetate)

Database IDs

• PubChem SID: 162258156
• PubChem CID: 71314654

CALCULATED PROPERTIES

• Acid pKa: 2.860829
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.0095239
• LogD (pH = 7.4): -3.5982237
• Log P: -1.4621013
• Molar Refractivity: 150.7453 cm^3
• Polarizability: 50.32874 Å^3
• Polar Surface Area: 99.13 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C281122

A labelled bis(ethoxyacetic acid) impurity of Cetirizine (C281100).