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| CAS No.: | 86050-77-3 |
|---|---|
| Name: | Gadopentetate dimeglumine |
| Molecular Structure: | |
 |
|
| Formula: | C28H54GdN5O20 |
| Molecular Weight: | 938.00 |
| Synonyms: | Ferucarbotran;Gadolinium diethylenetriamine pentaacetic acid;Acide gadopentetique [French];Magnevist (TN);Gadolinium dtpa;80529-93-7;Gadopentetate dimeglumine (USP);Resovist;Magnevist;Acidum gadopenteticum [Latin];diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate;ZK 93035;SHL 451A;gadopentetic acid dimeglumine salt;Gadolinate(2-), (N,N-bis(2-(bis((carboxy-kappaO)methyl)amino-kappaN)ethyl)glycinato(5-)-kappaN,kappaO)-, dihydrogen;D-Glucitol,1-deoxy-1-(methylamino)-,[N,Nbis[ 2-[bis[(carboxy-kO)methyl]amino-kN]ethyl]- glycinato(5-)-kN,kO]gadolinate(2-) (2:1); |
| EINECS: | 1308068-626-2 |
| Appearance: | White powder,odourless |
| PSA: | 431.07000 |
| LogP: | -12.62350 |
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Chemistry
Molecular Structure of Gadopentetate dimeglumine (CAS NO.86050-77-3):
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IUPAC Name: 2-[Bis[2-[carboxymethyl-(2-oxido-2-oxoethyl)amino]ethyl]amino]acetate ; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
Canonical SMILES: CNCC(C(C(C(CO)O)O)O)O.CNCC(C(C(C(CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]
Isomeric SMILES: CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C(CN(CC(=O)O)CC(=O)[O-])N(CCN(CC(=O)O)CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI: InChI=1S/C14H23N3O10.2C7H17NO5.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;2*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);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1
InChIKey: LGMLJQFQKXPRGA-VPVMAENOSA-K
Molecular Weight: 937.99986 [g/mol]
Molecular Formula: C28H54GdN5O20
H-Bond Donor: 14
H-Bond Acceptor: 25
Rotatable Bond Count: 25
Exact Mass: 938.260315
MonoIsotopic Mass: 938.260315
Topological Polar Surface Area: 431
Heavy Atom Count: 54
Formal Charge: 0
Complexity: 631
Classification Code: Diagnostic aid
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intravenous | 4291mg/kg (4291mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD | Toxicology Letters. Vol. (Suppl), Pg. 254, 1992. |
| rat | LD50 | intravenous | 9411mg/kg (9411mg/kg) | AJR, American Journal of Roentgenology. Vol. 142, Pg. 619, 1984. | |
| rat | LD50 | parenteral | 612gm/kg (612000mg/kg) | AJR, American Journal of Roentgenology. Vol. 142, Pg. 619, 1984. |
Specification
Gadopentetate dimeglumine (CAS NO.86050-77-3), its Synonyms are Diethylenetriaminepentaacetic acid dimeglumine salt gadolinium chelate ; Dihydrogen (N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))gadolinate(2-), compound with 1-deoxy-1-(methylamino)-D-glucitol (1:2) ; Dimeglumine-gadolinium-dtpa ; Gadolinate(2-), (N,N-bis(2-(bis(carboxymethyl)amino)ethyl)glycinato(5-))-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2) ; Gadolinium-DTPA-dimeglumine ; Magnevist ; Meglumine gadopentetate .