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Gadoterate Meglumine
CAS: 92943-93-6 | C23H42GdN5O13
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
92943-93-6
Molecular Formula:
C23H42GdN5O13
Molecular Mass:
753.86 g/mol
Names and Synonyms:
Gadoterate Meglumine
D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]gadolinate(1-) (1:1)
D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]gadolinate(1-)
D-Glucitol, 1-deoxy-1-(methylamino)-, [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]gadolinate(1-)
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10]-, hydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
1,4,7,10-Tetraazacyclododecane, D-glucitol deriv.
Gadolinate(1-), [1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-κN1,κN4,κN7,κN10,κO1,κO4,κO7,κO10]-, hydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:1)
Gadolinium-DOTA meglumine
Gd-DOTA meglumine
Dotarem
Magnescope
Gadoterate meglumine
P 449
Identifiers:
SMILES:
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3]
InChI:
InChI=1S/C16H28N4O8.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1
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 | 753.86 g/mol | CAS Common Chemistry |
| 753.8610000000002 g/mol | RDKit | |
| 754.202015304 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.OCC(O)C(O)C(O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C16H28N4O8.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-12H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=RYHQMKVRYNEBNJ-BMWGJIJESA-K | CAS Common Chemistry |
| Name | Gadoterate meglumine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 7 | RDKit |
| Rotatable Bonds | 14 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 283.83000000000004 Ų | RDKit |
| LogP | -9.81600000000002 | RDKit |
| Molar Refractivity | 133.45649999999998 | RDKit |
