2-[bis[2-[carboxymethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 2-[bis[2-[carboxymethyl-(2-oxidanidyl-2-oxidanylidene-ethyl)amino]ethyl]amino]ethanoate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 2-[bis[2-[carboxymethyl-(2-oxido-2-oxo-ethyl)amino]ethyl]amino]acetate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS 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 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 Traditional Name: 2-[bis[2-[carboxymethyl-(2-keto-2-oxido-ethyl)amino]ethyl]amino]acetate; gadolinium(3+); (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C21H37GdN4O15 MolecularWeight: 742.78628

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Descriptors Computed from Structure

Canonical SMILES:

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.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.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