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Molecule
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
- 753.8610000000002 g/mol
Identifiers
CAS Registry Number
92943-93-6
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 Key
RYHQMKVRYNEBNJ-BMWGJIJESA-K
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
Names and Synonyms
- Gadoterate Meglumine Synonym
- 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) Synonym
- 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-) Synonym
- 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-) Synonym
- 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex Synonym
- 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) Synonym
- 1,4,7,10-Tetraazacyclododecane, D-glucitol deriv. Synonym
- 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) Synonym
- Gadolinium-DOTA meglumine Synonym
- Gd-DOTA meglumine Synonym
- Dotarem Synonym
- Magnescope Synonym
- Gadoterate meglumine Synonym
- P 449 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 753.8610000000002 g/mol | RDKit |
| 754.202015304 g/mol | RDKit | |
| 753.861 g/mol | RDKit | |
| 759.909 g/mol | chempirical lib | |
| 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 |
| 283.83 Ų | RDKit | |
| LogP | -9.81600000000002 | RDKit |
| -9.816 | RDKit | |
| Molar Refractivity | 133.45649999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8261 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 753.86 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 753.86 g/mol. Edit any field — others recompute live.
