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

Systemtic Name: gadolinium(3+); 2-[4-hexadecyl-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[4-hexadecyl-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-hexadecyl-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-hexadecyl-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: 2-[4-cetyl-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C30H55GdN4O6 MolecularWeight: 725.0309

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CCCCCCCCCCCCCCCCN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C30H58N4O6.Gd/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-31-17-19-32(25-28(35)36)21-23-34(27-30(39)40)24-22-33(20-18-31)26-29(37)38;/h2-27H2,1H3,(H,35,36)(H,37,38)(H,39,40);/q;+3/p-3