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Molecule
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
Identifiers
CAS Registry Number
23411-34-9
SMILES
O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Ca+2].[Na+].[Na+]
InChI Key
JHECKPXUCKQCSH-UHFFFAOYSA-J
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
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)- Systematic Name
- Calciate(2-), [[N,N′-1,2-ethanediylbis[N-[(carboxy-κO)methyl]glycinato-κN,κO]](4-)]-, sodium, hydrate (1:2:?), (OC-6-21)- Synonym
- Calciate(2-), [(ethylenedinitrilo)tetraacetato]-, disodium, hydrate Synonym
- Calciate(2-), [[N,N′-1,2-ethanediylbis[N-(carboxymethyl)glycinato]](4-)-N,N′,O,O′,ON,ON′]-, disodium, hydrate, (OC-6-21)- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.29 g/mol | CAS Common Chemistry |
| 392.2850000000001 g/mol | RDKit | |
| 392.285 g/mol | RDKit | |
| 400.349 g/mol | chempirical lib | |
| 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 |
| 198.5 Ų | RDKit | |
| LogP | -14.607500000000009 | RDKit |
| -14.6075 | RDKit | |
| Molar Refractivity | 62.275800000000025 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 392.012059568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 392.29 g/mol. Edit any field — others recompute live.
