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Gadolinate(1-), [1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetato(4-)-Κn1,Κn4,Κn7,Κn10,Κo1,Κo4,Κo7,Κo10]-, Hydrogen (1:1)
CAS: 72573-82-1 | C16H25GdN4O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
72573-82-1
Molecular Formula:
C16H25GdN4O8
Molecular Mass:
558.65 g/mol
Names and Synonyms:
Gadolinate(1-), [1,4,7,10-Tetraazacyclododecane-1,4,7,10-Tetraacetato(4-)-Κn1,Κn4,Κn7,Κn10,Κo1,Κo4,Κo7,Κo10]-, Hydrogen (1:1)
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen (1:1)
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-, hydrogen
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
1,4,7,10-Tetraazacyclododecane, gadolinate(1-) deriv.
Gadoteric acid
Identifiers:
SMILES:
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
InChI:
InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
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 | 558.65 g/mol | CAS Common Chemistry |
| 558.6460000000002 g/mol | RDKit | |
| 559.09134266 g/mol | RDKit | |
| Canonical SMILES | [H+].O=C1[O-][Gd+3]234567[O-]C(=O)C[N]87CC[N]6(C1)CC[N]5(CC(=O)[O-]2)CC[N]4(CC(=O)[O-]3)CC8 | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O8.Gd/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16(27)28)8-7-19(4-3-17)11-15(25)26;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3 | CAS Common Chemistry |
| InChI Key | InChIKey=GFSTXYOTEVLASN-UHFFFAOYSA-K | CAS Common Chemistry |
| Name | Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 11 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 170.64999999999998 Ų | RDKit |
| LogP | -6.457700000000005 | RDKit |
| Molar Refractivity | 88.41680000000005 | RDKit |
