Gadolinate(2-), [10-(carboxy-κO)-3,6,9-tris[(carboxy-κO)methyl]-13-phenyl-12-oxa-3,6,9-triazatridecanoato(5-)-κN3N6N9O]-, hydrogen (1:2)

CAS Registry Number®

113662-23-0
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CAS Name

Gadolinate(2-), [10-(carboxy-κO)-3,6,9-tris[(carboxy-κO)methyl]-13-phenyl-12-oxa-3,6,9-triazatridecanoato(5-)-κN3N6N9O]-, hydrogen (1:2)

Molecular Formula

C22H26GdN3O11.2H

Cite this Page

Gadolinate(2-), [10-(carboxy-κO)-3,6,9-tris[(carboxy-κO)methyl]-13-phenyl-12-oxa-3,6,9-triazatridecanoato(5-)-κN3N6N9O]-, hydrogen (1:2).   CAS Common Chemistry.   CAS, a division of the American Chemical Society, n.d.   http://commonchemistry.cas.org/ChemicalDetail.aspx?ref=113662-23-0 (retrieved 2022-06-27) (CAS RN: 113662-23-0).  Licensed under the Attribution-Noncommercial 4.0 International License (CC BY-NC 4.0).

Other Names and Identifiers

InChI

InChI=1S/C22H31N3O11.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;/h1-5,17H,6-15H2,(H,26,27)(H,28,29)(H,30,31)(H,32,33)(H,34,35);/q;+3/p-3

InChIKey

InChIKey=MXZROTBGJUUXID-UHFFFAOYSA-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+]

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

Other Names for this Substance

  • Gadolinate(2-), [10-(carboxy-κO)-3,6,9-tris[(carboxy-κO)methyl]-13-phenyl-12-oxa-3,6,9-triazatridecanoato(5-)-κN3N6N9O]-, hydrogen (1:2)
  • 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
  • 2-Oxa-5,8,11-triazatridecan-13-oic acid, 4-carboxy-5,8,11-tris(carboxymethyl)-1-phenyl-, gadolinium complex
  • B 19036
  • Gadobenic acid

Deleted or Replaced CAS Registry Numbers

133724-16-0