gadolinium(3+); 2-[7-[1-[[2-[2-[2-[naphthalen-2-ylsulfonyl-[2-[naphthalen-2-ylsulfonyl-[2-oxidanylidene-2-[2-[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoyl]hydrazinyl]ethyl]amino]ethyl]amino]ethanoyl]hydrazinyl]-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-[naphthalen-2-ylsulfonyl-[2-[naphthalen-2-ylsulfonyl-[2-oxidanylidene-2-[2-[2-[2-[4,7,10-tris(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]ethanoyl]hydrazinyl]ethyl]amino]ethyl]amino]ethanoyl]hydrazinyl]-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-[2-naphthylsulfonyl-[2-[2-naphthylsulfonyl-[2-oxo-2-[2-[2-[2-[4,7,10-tris(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]hydrazino]ethyl]amino]ethyl]amino]acetyl]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-[2-naphthalenylsulfonyl-[2-[2-naphthalenylsulfonyl-[2-oxo-2-[[1-oxo-2-[[1-oxo-2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]amino]ethyl]hydrazo]ethyl]amino]ethyl]amino]-1-oxoethyl]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-[naphthalen-2-ylsulfonyl-[2-[naphthalen-2-ylsulfonyl-[2-oxo-2-[2-[2-[2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]hydrazinyl]ethyl]amino]ethyl]amino]acetyl]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-[2-[[2-keto-2-[N'-[2-[2-[4,7,10-tris(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]propanoylamino]acetyl]hydrazino]ethyl]-(2-naphthylsulfonyl)amino]ethyl-(2-naphthylsulfonyl)amino]acetyl]hydrazino]ethyl]amino]-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C64H84Gd2N16O22S2 MolecularWeight: 1808.07576

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)NNC(=O)CN(CCN(CC(=O)NNC(=O)CNC(=O)C(C)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC5=CC=CC=C5C=C4)N6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=O)NNC(=O)CN(CCN(CC(=O)NNC(=O)CNC(=O)C(C)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])S(=O)(=O)C2=CC3=CC=CC=C3C=C2)S(=O)(=O)C4=CC5=CC=CC=C5C=C4)N6CCN(CCN(CCN(CC6)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Gd+3]

InChI

InChI=1S/C64H90N16O22S2.2Gd/c1-45(77-27-23-73(41-59(89)90)19-15-71(39-57(85)86)16-20-74(24-28-77)42-60(91)92)63(97)65-35-53(81)67-69-55(83)37-79(103(99,100)51-13-11-47-7-3-5-9-49(47)33-51)31-32-80(104(101,102)52-14-12-48-8-4-6-10-50(48)34-52)38-56(84)70-68-54(82)36-66-64(98)46(2)78-29-25-75(43-61(93)94)21-17-72(40-58(87)88)18-22-76(26-30-78)44-62(95)96;;/h3-14,33-34,45-46H,15-32,35-44H2,1-2H3,(H,65,97)(H,66,98)(H,67,81)(H,68,82)(H,69,83)(H,70,84)(H,85,86)(H,87,88)(H,89,90)(H,91,92)(H,93,94)(H,95,96);;/q;2*+3/p-6