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Molecule
Gd-Dtpa
CAS: 80529-93-7 · C14H20GdN3O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80529-93-7
- Molecular Formula
- C14H20GdN3O10
- Molecular Mass
- 547.58 g/mol
Identifiers
CAS Registry Number
80529-93-7
SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChI Key
IZOOGPBRAOKZFK-UHFFFAOYSA-K
InChI
InChI=1S/C14H23N3O10.Gd/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);/q;+3/p-3
Names and Synonyms
- Gd-Dtpa Synonym
- Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, hydrogen (1:2) Synonym
- Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, dihydrogen Synonym
- Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, gadolinium complex Synonym
- Gadopentetic acid Synonym
- (Diethylenetriaminepentaacetato)gadolinium Synonym
- Gd-DTPA Synonym
- Gadolinate(2-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, dihydrogen Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 547.58 g/mol | CAS Common Chemistry |
| 547.5750000000002 g/mol | RDKit | |
| 548.03897274 g/mol | RDKit | |
| 553.623 g/mol | chempirical lib | |
| Canonical SMILES | [H+].O=C1[O-][Gd+3]234567[O-]C(=O)C[N]7(C1)CC[N]6(CC(=O)[O-]2)CC[N]5(CC(=O)[O-]3)CC(=O)[O-]4 | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O10.Gd/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);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=IZOOGPBRAOKZFK-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gd-DTPA | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 204.70999999999998 Ų | RDKit |
| 204.71 Ų | RDKit | |
| LogP | -6.688700000000006 | RDKit |
| -6.6887 | RDKit | |
| Molar Refractivity | 79.61260000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6429 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 547.575 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 547.58 g/mol. Edit any field — others recompute live.
