gadolinium(3+); 2-[7-[1-[[2-[2-[2-[(4-methylphenyl)amino]sulfanylphenyl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[7-[1-[[2-[2-[2-[(4-methylphenyl)amino]sulfanylphenyl]carbonylhydrazinyl]-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]-4,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[7-[1-methyl-2-[[2-[2-[2-(4-methylanilino)sulfanylbenzoyl]hydrazino]-2-oxo-ethyl]amino]-2-oxo-ethyl]-4,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[7-[1-[[2-[[[2-[(4-methylanilino)thio]phenyl]-oxomethyl]hydrazo]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[7-[1-[[2-[2-[2-(4-methylanilino)sulfanylbenzoyl]hydrazinyl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-4,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[7-[2-keto-2-[[2-keto-2-[N'-[2-(p-toluidinothio)benzoyl]hydrazino]ethyl]amino]-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C33H43GdN8O9S MolecularWeight: 885.05772

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)NSC2=CC=CC=C2C(=O)NNC(=O)CNC(=O)C(C)N3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CC1=CC=C(C=C1)NSC2=CC=CC=C2C(=O)NNC(=O)CNC(=O)C(C)N3CCN(CCN(CCN(CC3)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C33H46N8O9S.Gd/c1-23-7-9-25(10-8-23)37-51-27-6-4-3-5-26(27)33(50)36-35-28(42)19-34-32(49)24(2)41-17-15-39(21-30(45)46)13-11-38(20-29(43)44)12-14-40(16-18-41)22-31(47)48;/h3-10,24,37H,11-22H2,1-2H3,(H,34,49)(H,35,42)(H,36,50)(H,43,44)(H,45,46)(H,47,48);/q;+3/p-3