ethyl 2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate

• ChemBase ID: 168547
• Molecular Formular: C18H32N2O8
• Molecular Mass: 404.45528
• Monoisotopic Mass: 404.21586599
• SMILES: N(CCN(CC(=O)OCC)CC(=O)OCC)(CC(=O)OCC)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CN(CC(=O)OCC)CCN(CC(=O)OCC)CC(=O)OCC
• InChI: InChI=1S/C18H32N2O8/c1-5-25-15(21)11-19(12-16(22)26-6-2)9-10-20(13-17(23)27-7-3)14-18(24)28-8-4/h5-14H2,1-4H3
• InChIKey: BUKIENGEWNQURM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate
• IUPAC Traditional name: ethyl 2-({2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl}(2-ethoxy-2-oxoethyl)amino)acetate
• Synonyms: N,N’-1,2-Ethanediylbis[N-(2-ethoxy-2-oxoethyl)-glycine 1,1'-Diethyl Ester; N,N’-1,2-Ethanediylbis[N-(2-ethoxy-2-oxoethyl)-glycine Diethyl Ester; NSC 93979; Ethylenediamine-N,N,N',N'-tetraacetic Acid Tetraethyl Ester

Database IDs

• CAS Number: 3626-00-4
• PubChem SID: 162262679
• PubChem CID: 261554

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.09587197
• LogD (pH = 7.4): 0.13108732
• Log P: 0.13155526
• Molar Refractivity: 100.4164 cm^3
• Polarizability: 40.136383 Å^3
• Polar Surface Area: 111.68 Å^2
• Rotatable Bonds: 19
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow Liquid

DETAILS

Toronto Research Chemicals - E917755

Ethylenediamine-N,N,N’,N’-tetraacetic Acid (E917745) derivative. Chelating agent.