2-[4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-7-[1,3,4-tris(oxidanyl)butan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-7-[1,3,4-tris(oxidanyl)butan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[7-[2,3-dihydroxy-1-(hydroxymethyl)propyl]-4,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[4,10-bis(2-oxido-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[4,10-bis(2-oxido-2-oxoethyl)-7-(1,3,4-trihydroxybutan-2-yl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[7-(2,3-dihydroxy-1-methylol-propyl)-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C18H31GdN4O9 MolecularWeight: 604.71014

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])C(CO)C(CO)O)CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C18H34N4O9.Gd/c23-12-14(15(25)13-24)22-7-5-20(10-17(28)29)3-1-19(9-16(26)27)2-4-21(6-8-22)11-18(30)31;/h14-15,23-25H,1-13H2,(H,26,27)(H,28,29)(H,30,31);/q;+3/p-3