Glycine, N,N′-1,2-Ethanediylbis[N-(Carboxymethyl)-, Tetrasodium Salt, Trihydrate

CAS: 67401-50-7 | C10H22N2Na4O11

Loading 3D structure...

CAS Registry Number: 67401-50-7

Molecular Formula: C10H22N2Na4O11

Molecular Mass: 438.25 g/mol

Glycine, N,N′-1,2-Ethanediylbis[N-(Carboxymethyl)-, Tetrasodium Salt, Trihydrate

Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt, trihydrate

Ethylenediaminetetraacetic acid, tetrasodium salt trihydrate

O.O.O.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na]

InChI=1S/C10H16N2O8.4Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;3*1H2

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	438.25 g/mol	CAS Common Chemistry
	438.2490000000001 g/mol	RDKit
	438.081436644 g/mol	RDKit
Canonical SMILES	[Na].O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O.O	CAS Common Chemistry
InChI	InChI=1S/C10H16N2O8.4Na.3H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;3*1H2	CAS Common Chemistry
InChI Key	InChIKey=COQGVDVJEPODND-UHFFFAOYSA-N	CAS Common Chemistry
Name	Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, tetrasodium salt, trihydrate	CAS Common Chemistry
Heavy Atom Count	27	RDKit
Hydrogen Bond Acceptors	6	RDKit
Hydrogen Bond Donors	4	RDKit
Rotatable Bonds	11	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	250.17999999999995 Å²	RDKit
LogP	-6.068499999999996	RDKit
Molar Refractivity	97.2806	RDKit