gadodiamide hydrate

Molecular Formula: C₁₆H₂₈GdN₅O₉

InChI: InChI=1/C16H29N5O8.Gd.H2O/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);;1H2/q;+3;/p-3/fC16H26N5O8.Gd.H2O/h17-18H;;/q-3;m;

InChIKey: InChIKey=XPCLDSMKWNNKOM-SMCNVAHHCT
SMILES: [Gd+3].[H]O[H].CNC(=O)CN(CCN(CCN(CC([O-])=O)CC(=O)NC)CC([O-])=O)CC([O-])=O

CAS number 122795-43-1

Names:
    Gadodiamide hydrate
    Gadodiamide
    Gadodiamide hydrate
    gadodiamide hydrate
    gadolinium 5,8-bis(carboxylatomethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-
    2-[bis[2-(carboxylatomethyl-(methylcarbamoylmethyl)amino)ethyl]amino]acetate; gadolinium(+3) cation; hydrate

Registries:
    PubChem CID 60754
    CAS 122795-43-1 (from NIST)
    ChEBI 31642
    Gmelin 898533
    Kegg C13106
    PubChem ID 14935981
    PubChem ID 585170