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Molecule
Pentasodium Pentetate
CAS: 140-01-2 · C14H23N3Na5O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 140-01-2
- Molecular Formula
- C14H23N3Na5O10
- Molecular Mass
- 508.30 g/mol
Identifiers
CAS Registry Number
140-01-2
SMILES
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O.[Na].[Na].[Na].[Na].[Na]
InChI Key
HHOLBULBPHBOEH-UHFFFAOYSA-N
InChI
InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;;
Names and Synonyms
- Pentasodium Pentetate Common Name
- Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, sodium salt (1:5) Synonym
- Diethylenetriaminepentaacetic acid pentasodium salt Synonym
- Anti Cal 8 Synonym
- Dissolvine D 50 Synonym
- Pentasodium DPTA Synonym
- Dissolvine D 40K Synonym
- Versenex 80E Synonym
- Pentetic acid pentasodium salt Synonym
- Dissolvine D 40 Synonym
- Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, pentasodium salt Synonym
- Chel 330 Synonym
- Detarex PY Synonym
- Sodium diethylenetriaminepentaacetate Synonym
- Plexene D Synonym
- Versenex 80 Synonym
- Pentasodium Pentetate Synonym
- Perma Kleer 140 Synonym
- Pentasodium diethylenetriaminepentaacetate Synonym
- Syntron C Synonym
- Chelest P Synonym
- DTPA pentasodium salt Synonym
- Hamp-ex 80 Synonym
- Trilon C Synonym
- Clewat DP 80 Synonym
- Diethylenetriaminepentakis(acetic acid) pentasodium salt Synonym
- Tetralon B Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 508.30 g/mol | CAS Common Chemistry |
| 508.29900000000026 g/mol | RDKit | |
| 508.299 g/mol | RDKit | |
| 513.339 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O10.5Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;; | CAS Common Chemistry |
| InChI Key | InChIKey=HHOLBULBPHBOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentasodium Pentetate | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 196.21999999999997 Ų | RDKit |
| 196.22 Ų | RDKit | |
| 195.53 Ų | chempirical lib | |
| LogP | -4.5885999999999925 | RDKit |
| -4.5886 | RDKit | |
| Molar Refractivity | 116.26900000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 508.08719033600005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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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.
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MW = 508.30 g/mol. Edit any field — others recompute live.
