gadolinium(3+); 2-[7-[1-[[2-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosakis(fluoranyl)tridecyl-[2-(2-hydroxyethyloxy)ethyl]amino]-2-oxidanylidene-ethyl]-methyl-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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosakis(fluoranyl)tridecyl-[2-(2-hydroxyethyloxy)ethyl]amino]-2-oxidanylidene-ethyl]-methyl-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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-oxo-ethyl]-methyl-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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-oxoethyl]-methylamino]-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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-oxoethyl]-methylamino]-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-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-heptacosafluorotridecyl-[2-(2-hydroxyethoxy)ethyl]amino]-2-keto-ethyl]-methyl-amino]-2-keto-1-methyl-ethyl]-4,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C37H40F27GdN6O10 MolecularWeight: 1398.954586

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)CC(=O)N(CCOCCO)C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

CC(C(=O)N(C)CC(=O)N(CCOCCO)C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)N1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C37H43F27N6O10.Gd/c1-19(69-9-7-67(17-22(75)76)5-3-66(16-21(73)74)4-6-68(8-10-69)18-23(77)78)24(79)65(2)15-20(72)70(11-13-80-14-12-71)37(63,64)35(58,59)33(54,55)31(50,51)29(46,47)27(42,43)25(38,39)26(40,41)28(44,45)30(48,49)32(52,53)34(56,57)36(60,61)62;/h19,71H,3-18H2,1-2H3,(H,73,74)(H,75,76)(H,77,78);/q;+3/p-3