gadolinium(3+); 2-[9-(2-oxidanidyl-2-oxidanylidene-ethyl)-6-[[oxidanidyl(oxidanyl)phosphoryl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanoate; tetrahydrochloride

Systemtic Name: gadolinium(3+); 2-[9-(2-oxidanidyl-2-oxidanylidene-ethyl)-6-[[oxidanidyl(oxidanyl)phosphoryl]methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]ethanoate; tetrahydrochloride Openeye Name: gadolinium(3+); 2-[6-[[hydroxy(oxido)phosphoryl]methyl]-9-(2-oxido-2-oxo-ethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetate; tetrahydrochloride CAS Name: gadolinium(3+); 2-[6-[[hydroxy(oxido)phosphoryl]methyl]-9-(2-oxido-2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetate; tetrahydrochloride IUPAC Name: gadolinium(3+); 2-[6-[[hydroxy(oxido)phosphoryl]methyl]-9-(2-oxido-2-oxoethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetate; tetrahydrochloride Traditional Name: gadolinium(3+); 2-[6-[[hydroxy(oxido)phosphoryl]methyl]-9-(2-keto-2-oxido-ethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-3-yl]acetate; tetrahydrochloride Formula: C16H26Cl4GdN4O7P MolecularWeight: 716.436001

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC2=NC(=CC=C2)CN(CCN1CP(=O)(O)[O-])CC(=O)[O-])CC(=O)[O-].Cl.Cl.Cl.Cl.[Gd+3]

Isomeric SMILES

C1CN(CC2=NC(=CC=C2)CN(CCN1CP(=O)(O)[O-])CC(=O)[O-])CC(=O)[O-].Cl.Cl.Cl.Cl.[Gd+3]

InChI

InChI=1S/C16H25N4O7P.4ClH.Gd/c21-15(22)10-19-6-4-18(12-28(25,26)27)5-7-20(11-16(23)24)9-14-3-1-2-13(8-19)17-14;;;;;/h1-3H,4-12H2,(H,21,22)(H,23,24)(H2,25,26,27);4*1H;/q;;;;;+3/p-3