gadolinium(3+); 2-[4-[3-[[5-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octyl]piperazin-1-yl]-5-oxidanylidene-pentanoyl]amino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate

Systemtic Name: gadolinium(3+); 2-[4-[3-[[5-[4-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecakis(fluoranyl)octyl]piperazin-1-yl]-5-oxidanylidene-pentanoyl]amino]-2-oxidanyl-propyl]-7,10-bis(2-oxidanidyl-2-oxidanylidene-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]ethanoate Openeye Name: gadolinium(3+); 2-[4-[3-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)piperazin-1-yl]-5-oxo-pentanoyl]amino]-2-hydroxy-propyl]-7,10-bis(2-oxido-2-oxo-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate CAS Name: gadolinium(3+); 2-[4-[3-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)-1-piperazinyl]-1,5-dioxopentyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate IUPAC Name: gadolinium(3+); 2-[4-[3-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)piperazin-1-yl]-5-oxopentanoyl]amino]-2-hydroxypropyl]-7,10-bis(2-oxido-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Traditional Name: gadolinium(3+); 2-[4-[3-[[5-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl)piperazino]-5-keto-pentanoyl]amino]-2-hydroxy-propyl]-7,10-bis(2-keto-2-oxido-ethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate Formula: C34H43F17GdN7O9 MolecularWeight: 1173.969574

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(CCN(CCN1CC(CNC(=O)CCCC(=O)N2CCN(CC2)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)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

Isomeric SMILES

C1CN(CCN(CCN(CCN1CC(CNC(=O)CCCC(=O)N2CCN(CC2)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)O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]

InChI

InChI=1S/C34H46F17N7O9.Gd/c35-27(36,29(39,40)31(43,44)33(47,48)49)28(37,38)30(41,42)32(45,46)34(50,51)58-14-12-57(13-15-58)23(61)3-1-2-22(60)52-16-21(59)17-53-4-6-54(18-24(62)63)8-10-56(20-26(66)67)11-9-55(7-5-53)19-25(64)65;/h21,59H,1-20H2,(H,52,60)(H,62,63)(H,64,65)(H,66,67);/q;+3/p-3