gadolinium(3+); 3-oxidanylidene-3-[1-[4,7,10-tris(1-oxidanyl-1-oxidanylidene-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanoic acid

Systemtic Name: gadolinium(3+); 3-oxidanylidene-3-[1-[4,7,10-tris(1-oxidanyl-1-oxidanylidene-propan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanoic acid Openeye Name: gadolinium(3+); 3-oxo-3-[1-[4,7,10-tris(2-hydroxy-1-methyl-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanoic acid CAS Name: gadolinium(3+); 3-oxo-3-[1-[4,7,10-tris(1-hydroxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanoic acid IUPAC Name: gadolinium(3+); 3-oxo-3-[1-[4,7,10-tris(1-hydroxy-1-oxopropan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propanoic acid Traditional Name: gadolinium(3+); 3-keto-3-[1-[4,7,10-tris(2-hydroxy-2-keto-1-methyl-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethylamino]propionic acid Formula: C22H39GdN5O9+3 MolecularWeight: 674.82316

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O)N1CCN(CCN(CCN(CC1)C(C)C(=O)O)C(C)NC(=O)CC(=O)O)C(C)C(=O)O.[Gd+3]

Isomeric SMILES

CC(C(=O)O)N1CCN(CCN(CCN(CC1)C(C)C(=O)O)C(C)NC(=O)CC(=O)O)C(C)C(=O)O.[Gd+3]

InChI

InChI=1S/C22H39N5O9.Gd/c1-14(20(31)32)24-5-7-25(15(2)21(33)34)9-11-27(17(4)23-18(28)13-19(29)30)12-10-26(8-6-24)16(3)22(35)36;/h14-17H,5-13H2,1-4H3,(H,23,28)(H,29,30)(H,31,32)(H,33,34)(H,35,36);/q;+3