Gadobenate dimeglumine

CAS Registry Number®

127000-20-8
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CAS Name

Gadobenate dimeglumine

Molecular Formula

C22H26GdN3O11.2C7H17NO5.2H

Cite this Page

Gadobenate dimeglumine.   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/detail?cas_rn=127000-20-8 (retrieved 2024-05-08) (CAS RN: 127000-20-8).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H31N3O11.C7H17NO5.Gd/c26-18(27)10-23(6-7-24(11-19(28)29)12-20(30)31)8-9-25(13-21(32)33)17(22(34)35)15-36-14-16-4-2-1-3-5-16;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1

InChIKey

InChIKey=CJORWGYBYNJSPN-BMWGJIJESA-K

SMILES

C(OCC1=CC=CC=C1)C2[N]34[Gd+3]5678([N](CC[N]5(CC3)CC(=O)[O-]6)(CC(=O)[O-]7)CC(=O)[O-]8)([O-]C2=O)[O-]C(=O)C4.[H+].[C@H]([C@@H]([C@@H](CO)O)O)([C@H](CNC)O)O

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)C(C(=O)[O-]4)COCC=8C=CC=CC8.OCC(O)C(O)C(O)C(O)CNC

Other Names for this Substance

  • D-Glucitol, 1-deoxy-1-(methylamino)-, [4-(carboxy-κO)-5,8,11-tris[(carboxy-κO)methyl]-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-κN5,κN8,κN11,κO13]gadolinate(2-) (2:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N5,N8,N11,O4,O5,O8,O11,O13]gadolinate(2-) (2:1)
  • 2-Oxa-5,8,11-triazatridecan-13-oic acid, 4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-, gadolinium complex
  • Gadolinate(2-), [4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-N5,N8,N11,O4,O5,O8,O11,O13]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • Gadolinate(2-), [4-(carboxy-κO)-5,8,11-tris[(carboxy-κO)methyl]-1-phenyl-2-oxa-5,8,11-triazatridecan-13-oato(5-)-κN5,κN8,κN11,κO13]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)

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Deleted or Replaced CAS Registry Numbers

133775-51-6

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