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Ferrate(1-), [[N,N′-1,2-Ethanediylbis[N-[(Carboxy-Κo)Methyl]Glycinato-Κn,Κo]](4-)]-, Ammonium (1:1), (Oc-6-21)-
CAS: 21265-50-9 | C10H16FeN3O8
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
21265-50-9
Molecular Formula:
C10H16FeN3O8
Molecular Mass:
362.10 g/mol
Names and Synonyms:
Ferrate(1-), [[N,N′-1,2-Ethanediylbis[N-[(Carboxy-Κo)Methyl]Glycinato-Κn,Κo]](4-)]-, Ammonium (1:1), (Oc-6-21)-
Ferrate(1-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, ammonium (1:1), (OC-6-21)-
Ferrate(1-), [(ethylenedinitrilo)tetraacetato]-, ammonium
Ferrate(1-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′,ON,ON′]-, ammonium, (OC-6-21)-
Ammonium (ethylenediaminetetraacetato)iron(III)
Ferrate(1-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, ammonium, (OC-6-21)-
Ammonium iron(3+) ethylenediaminetetraacetate
Ferric ammonium ethylenediaminetetraacetate
Ammonium ferric ethylenediaminetetraacetate
EDTA ferric ammonium
Identifiers:
SMILES:
N.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)[O-].[Fe+3]
InChI:
InChI=1S/C10H16N2O8.Fe.H3N/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);;1H3/q;+3;/p-3
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 362.10 g/mol | CAS Common Chemistry |
| 362.0960000000001 g/mol | RDKit | |
| 362.0286769719999 g/mol | RDKit | |
| Canonical SMILES | O=C1[O-][Fe+3]2345[O-]C(=O)C[N]5(C1)CC[N]4(CC(=O)[O-]2)CC(=O)[O-]3.[NH4+] | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.Fe.H3N/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);;1H3/q;+3;/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=XNSQZBOCSSMHSZ-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Ferrate(1-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, ammonium (1:1), (OC-6-21)- | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 199.16999999999996 Ų | RDKit |
| LogP | -5.915799999999994 | RDKit |
| Molar Refractivity | 60.558900000000015 | RDKit |
