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Pentasodium Pentetate
CAS: 140-01-2 | C14H23N3Na5O10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-01-2
Molecular Formula:
C14H23N3Na5O10
Molecular Mass:
508.30 g/mol
Names and Synonyms:
Pentasodium Pentetate
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, sodium salt (1:5)
Diethylenetriaminepentaacetic acid pentasodium salt
Anti Cal 8
Dissolvine D 50
Pentasodium DPTA
Dissolvine D 40K
Versenex 80E
Pentetic acid pentasodium salt
Dissolvine D 40
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, pentasodium salt
Chel 330
Detarex PY
Sodium diethylenetriaminepentaacetate
Plexene D
Versenex 80
Pentasodium Pentetate
Perma Kleer 140
Pentasodium diethylenetriaminepentaacetate
Syntron C
Chelest P
DTPA pentasodium salt
Hamp-ex 80
Trilon C
Clewat DP 80
Diethylenetriaminepentakis(acetic acid) pentasodium salt
Tetralon B
Identifiers:
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:
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);;;;;
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 | 508.30 g/mol | CAS Common Chemistry |
| 508.29900000000026 g/mol | RDKit | |
| 508.08719033600005 g/mol | RDKit | |
| 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 |
| LogP | -4.5885999999999925 | RDKit |
| Molar Refractivity | 116.26900000000008 | RDKit |
