gadolinium(3+); 2-[7-[1-[[2-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-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-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octylsulfonyl]piperazin-1-yl]-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-[2-[[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-2-oxo-ethyl]amino]-1-methyl-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-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1-piperazinyl]-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-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]-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-[[2-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazino]-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C31H37F17GdN7O10S MolecularWeight: 1179.954234

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NCC(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CC(C(=O)NCC(=O)N1CCN(CC1)S(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)N2CCN(CCN(CCN(CC2)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C31H40F17N7O10S.Gd/c1-18(53-8-6-51(16-21(59)60)4-2-50(15-20(57)58)3-5-52(7-9-53)17-22(61)62)23(63)49-14-19(56)54-10-12-55(13-11-54)66(64,65)31(47,48)29(42,43)27(38,39)25(34,35)24(32,33)26(36,37)28(40,41)30(44,45)46;/h18H,2-17H2,1H3,(H,49,63)(H,57,58)(H,59,60)(H,61,62);/q;+3/p-3