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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]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: C44H54F27GdN6O13 MolecularWeight: 1545.138846

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N(C)CC(=O)N(CCOCCOCCOCCOCCOC)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(CCOCCOCCOCCOCCOC)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/C44H57F27N6O13.Gd/c1-26(76-10-8-74(24-29(81)82)6-4-73(23-28(79)80)5-7-75(9-11-76)25-30(83)84)31(85)72(2)22-27(78)77(12-13-87-16-17-89-20-21-90-19-18-88-15-14-86-3)44(70,71)42(65,66)40(61,62)38(57,58)36(53,54)34(49,50)32(45,46)33(47,48)35(51,52)37(55,56)39(59,60)41(63,64)43(67,68)69;/h26H,4-25H2,1-3H3,(H,79,80)(H,81,82)(H,83,84);/q;+3/p-3