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Molecule
Chelest 3K50
CAS: 17572-97-3 · C10H16K3N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17572-97-3
- Molecular Formula
- C10H16K3N2O8
- Molecular Mass
- 409.54 g/mol
Identifiers
CAS Registry Number
17572-97-3
SMILES
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O.[K].[K].[K]
InChI Key
GZVVFRPIDHZXNG-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2O8.3K/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);;;
Names and Synonyms
- Chelest 3K50 Synonym
- Tripotassium Ethylenediaminetetraacetate Synonym
- Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, potassium salt (1:3) Synonym
- Acetic acid, (ethylenedinitrilo)tetra-, tripotassium salt Synonym
- Glycine, N,N′-1,2-ethanediylbis[N-(carboxymethyl)-, tripotassium salt Synonym
- Tripotassium EDTA Synonym
- EDTA tripotassium salt Synonym
- Sequestrene 50K3 Synonym
- Ethylenediaminetetraacetic acid tripotassium salt Synonym
- Tripotassium ethylenediaminetetraacetate Synonym
- EDTA-3K Synonym
- Trilon BKT Synonym
- Tripotassium ethylenediaminetetraacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 409.54 g/mol | CAS Common Chemistry |
| 409.53800000000007 g/mol | RDKit | |
| 409.538 g/mol | RDKit | |
| 412.562 g/mol | chempirical lib | |
| Canonical SMILES | [K].O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2O8.3K/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);;; | CAS Common Chemistry |
| InChI Key | InChIKey=GZVVFRPIDHZXNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tripotassium ethylenediaminetetraacetate | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | -3.213599999999995 | RDKit |
| -3.2136 | RDKit | |
| Molar Refractivity | 80.68520000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 408.9817855119999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 409.54 g/mol. Edit any field — others recompute live.
