chempirical

Gadodiamide

C16H26GdN5O8CAS 131410-48-5573.66 g/mol

Open in Covalent MOL file
NO−NNNOOHO−NOO−OOHGd3+
Carboxylic acidImineTertiary amine

Properties

Molecular formula
C16H26GdN5O8
Molar mass
573.66 g/mol
Exact mass
574.1023 Da
logP
-5.41Crippen estimate
Polar surface area
195.3 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
16

Identifiers

CAS number
131410-48-5
SMILES
CN=C([O-])CN(CCN(CCN(CC(=O)O)CC([O-])=NC)CC(=O)[O-])CC(=O)O.[Gd+3]
InChIKey
HZHFFEYYPYZMNU-UHFFFAOYSA-K
InChI
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names
  • Gadolinium, [5,8-bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]-
  • Gadolinium, [5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-2,5,8,11-tetraazatridecan-13-oato(3-)]-
  • 2,5,8,11-Tetraazatridecan-13-oic acid, 5,8-bis(carboxymethyl)-11-[2-(methylamino)-2-oxoethyl]-3-oxo-, gadolinium complex
  • [5,8-Bis[(carboxy-κO)methyl]-11-[2-(methylamino)-2-(oxo-κO)ethyl]-3-(oxo-κO)-2,5,8,11-tetraazatridecan-13-oato(3-)-κN5,κN8,κN11,κO13]gadolinium
  • S 041
  • Gadolinium-DTPA-BMA
  • Gd DTPA-BMA
  • DV 7572

Work with Gadodiamide

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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