2-[6-[[4-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]phenyl]carbamothioylamino]phenyl]methyl]-4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+)

Systemtic Name: 2-[6-[[4-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidene-xanthen-9-yl]phenyl]carbamothioylamino]phenyl]methyl]-4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate; gadolinium(3+) Openeye Name: 2-[6-[[4-[[3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]phenyl]carbamothioylamino]phenyl]methyl]-4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) CAS Name: 2-[6-[[4-[[[3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-9-xanthenyl]anilino]-sulfanylidenemethyl]amino]phenyl]methyl]-4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) IUPAC Name: 2-[6-[[4-[[3-carboxy-4-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]phenyl]carbamothioylamino]phenyl]methyl]-4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Traditional Name: 2-[6-[4-[[3-carboxy-4-[3-(dimethylamino)-6-dimethyliminio-xanthen-9-yl]phenyl]thiocarbamoylamino]benzyl]-4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate; gadolinium(3+) Formula: C48H53GdN8O11S MolecularWeight: 1107.29642

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Descriptors Computed from Structure

Canonical SMILES:

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)NC(=S)NC5=CC=C(C=C5)CC6CN(CCN(CCN(CCN6CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)O.[Gd+3]

Isomeric SMILES

CN(C)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](C)C)C=C3O2)C4=C(C=C(C=C4)NC(=S)NC5=CC=C(C=C5)CC6CN(CCN(CCN(CCN6CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])C(=O)O.[Gd+3]

InChI

InChI=1S/C48H56N8O11S.Gd/c1-51(2)33-10-13-37-40(23-33)67-41-24-34(52(3)4)11-14-38(41)46(37)36-12-9-32(22-39(36)47(65)66)50-48(68)49-31-7-5-30(6-8-31)21-35-25-55(28-44(61)62)18-17-53(26-42(57)58)15-16-54(27-43(59)60)19-20-56(35)29-45(63)64;/h5-14,22-24,35H,15-21,25-29H2,1-4H3,(H6,49,57,58,59,60,61,62,63,64,65,66,68);/q;+3/p-3