gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium; 2,4,6-tris(iodanyl)-3-[6-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]hexanoylamino]benzoate

Systemtic Name: gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexyl]azanium; 2,4,6-tris(iodanyl)-3-[6-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoylamino]hexanoylamino]benzoate Openeye Name: gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium; 2,4,6-triiodo-3-[6-[[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]benzoate CAS Name: gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium; 2,4,6-triiodo-3-[[1-oxo-6-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethyl]amino]hexyl]amino]benzoate IUPAC Name: gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]azanium; 2,4,6-triiodo-3-[6-[[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]benzoate Traditional Name: gadolinium(3+); methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]ammonium; 2,4,6-triiodo-3-[6-[[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]benzoate Formula: C36H55GdI3N7O15 MolecularWeight: 1363.82321

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Descriptors Computed from Structure

Canonical SMILES:

C[NH2+]CC(C(C(C(CO)O)O)O)O.C1CN(CCN(CCN(CCN1CC(=O)NCCCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1CN(CCN(CCN(CCN1CC(=O)NCCCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C29H41I3N6O10.C7H17NO5.Gd/c30-19-14-20(31)28(27(32)26(19)29(47)48)34-21(39)4-2-1-3-5-33-22(40)15-35-6-8-36(16-23(41)42)10-12-38(18-25(45)46)13-11-37(9-7-35)17-24(43)44;1-8-2-4(10)6(12)7(13)5(11)3-9;/h14H,1-13,15-18H2,(H,33,40)(H,34,39)(H,41,42)(H,43,44)(H,45,46)(H,47,48);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1