[Synonyms]
Gadoterate
Gadolinium dota
Gd-Dota
gadolinium 1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
92923-44-9
Gadolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-kappaN1,kappaN4,kappaN7,kappaN10,kappaO1,kappaO4,kappaO7,kappaO10)-, sodium
Gradolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10)-, sodium
[Structure]
[ Properties Computed from Structure]
[ Descriptors Computed from Structure]
IUPAC Name: sodium; gadolinium(+3) cation;
2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,
10-tetrazacyclododec-1-yl]acetate
Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Gd+
3]
InChI: InChI=1/C16H28N4O8.Gd.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16
(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,
26)(H,27,28);;/q;+3;+1/p-4/fC16H24N4O8.Gd.Na/q-4;2m
Gadoterate
Gadolinium dota
Gd-Dota
gadolinium 1,4,7,10-tetraazacyclododecane-N,N',N'',N'''-tetraacetate
1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, gadolinium complex
92923-44-9
Gadolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-kappaN1,kappaN4,kappaN7,kappaN10,kappaO1,kappaO4,kappaO7,kappaO10)-, sodium
Gradolinate(1-), (1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetato(4-)-N1,N4,N7,N10,O1,O4,O7,O10)-, sodium
[Structure]
[ Properties Computed from Structure]
| Molecular Weight | 580.62353 [g/mol] |
| Molecular Formula | C16H24GdN4NaO8 |
| H-Bond Donor | 0 |
| H-Bond Acceptor | 12 |
| Rotatable Bond Count | 4 |
| Exact Mass | 581.073284 |
| MonoIsotopic Mass | 581.073284 |
| Topological Polar Surface Area | 174 |
| Heavy Atom Count | 30 |
| Formal Charge | 0 |
| Complexity | 425 |
| Isotope Atom Count | 0 |
| Defined Atom StereoCenter Count | 0 |
| Undefined Atom StereoCenter Count | 0 |
| Defined Bond StereoCenter Count | 0 |
| Undefined Bond StereoCenter Count | 0 |
| Covalently-Bonded Unit Count | 3 |
[ Descriptors Computed from Structure]
IUPAC Name: sodium; gadolinium(+3) cation;
2-[4,7,10-tris(2-oxido-2-oxoethyl)-1,4,7,
10-tetrazacyclododec-1-yl]acetate
Canonical SMILES: C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Gd+
3]
InChI: InChI=1/C16H28N4O8.Gd.Na/c21-13(22)9-17-1-2-18(10-14(23)24)5-6-20(12-16
(27)28)8-7-19(4-3-17)11-15(25)26;;/h1-12H2,(H,21,22)(H,23,24)(H,25,
26)(H,27,28);;/q;+3;+1/p-4/fC16H24N4O8.Gd.Na/q-4;2m
