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Calciate(2-), [[N,N′-1,2-Ethanediylbis[N-[(Carboxy-Κo)Methyl]Glycinato-Κn,Κo]](4-)]-, Sodium, Hydrate (1:2:?), (Oc-6-21)-
CAS: 23411-34-9 | C10H14CaN2Na2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23411-34-9
Molecular Formula:
C10H14CaN2Na2O9
Molecular Mass:
392.29 g/mol
Names and Synonyms:
Calciate(2-), [[N,N′-1,2-Ethanediylbis[N-[(Carboxy-Κo)Methyl]Glycinato-Κn,Κo]](4-)]-, Sodium, Hydrate (1:2:?), (Oc-6-21)-
Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, sodium, hydrate (1:2:?), (OC-6-21)-
Calciate(2-), [(ethylenedinitrilo)tetraacetato]-, disodium, hydrate
Calciate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′,ON,ON′]-, disodium, hydrate, (OC-6-21)-
Identifiers:
SMILES:
O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
InChI:
InChI=1S/C10H16N2O8.Ca.2Na.H2O/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);;;;1H2/q;+2;2*+1;/p-4
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 | 392.29 g/mol | CAS Common Chemistry |
| 392.2850000000001 g/mol | RDKit | |
| 392.012059568 g/mol | RDKit | |
| Canonical SMILES | [Na+].O=C1[O-][Ca+2]2345[O-]C(=O)C[N]5(C1)CC[N]4(CC(=O)[O-]2)CC(=O)[O-]3.O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.Ca.2Na.H2O/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);;;;1H2/q;+2;2*+1;/p-4 | CAS Common Chemistry |
| InChI Key | InChIKey=JHECKPXUCKQCSH-UHFFFAOYSA-J | CAS Common Chemistry |
| Name | Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, sodium, hydrate (1:2:?), (OC-6-21)- | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 198.49999999999997 Ų | RDKit |
| LogP | -14.607500000000009 | RDKit |
| Molar Refractivity | 62.275800000000025 | RDKit |
