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Magnevist
CAS: 86050-77-3 | C21H37GdN4O15
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86050-77-3
Molecular Formula:
C21H37GdN4O15
Molecular Mass:
742.79 g/mol
Names and Synonyms:
Magnevist
D-Glucitol, 1-deoxy-1-(methylamino)-, [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]gadolinate(2-) (2:1)
D-Glucitol, 1-deoxy-1-(methylamino)-, [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]gadolinate(2-) (2:1)
Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, gadolinium complex
Gadolinate(2-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
SH-L 451A
Gadopentetate dimeglumine
Gadolinium-DTPA-dimeglumine
Magnevist
Gadopentetic acid dimeglumine salt
Magnegita
Identifiers:
SMILES:
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChI:
InChI=1S/C14H23N3O10.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);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 | 742.79 g/mol | CAS Common Chemistry |
| 742.7900000000004 g/mol | RDKit | |
| 743.149645384 g/mol | RDKit | |
| 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.OCC(O)C(O)C(O)C(O)CNC | CAS Common Chemistry |
| InChI | InChI=1S/C14H23N3O10.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LZQIEMULHFPUQY-BMWGJIJESA-K | CAS Common Chemistry |
| Name | Magnevist | CAS Common Chemistry |
| Heavy Atom Count | 41 | RDKit |
| Hydrogen Bond Acceptors | 17 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 22 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 317.89000000000004 Ų | RDKit |
| LogP | -10.047000000000017 | RDKit |
| Molar Refractivity | 124.65230000000007 | RDKit |
