chempirical

Gd-dtpa

C14H20GdN3O10CAS 80529-93-7547.58 g/mol

Open in Covalent MOL file
OO−NNOO−OO−NOOHOOHGd3+
Carboxylic acidTertiary amine

Properties

Molecular formula
C14H20GdN3O10
Molar mass
547.58 g/mol
Exact mass
548.0390 Da
logP
-6.69Crippen estimate
Polar surface area
204.7 Ų
H-bond donors / acceptors
2 / 11
Rotatable bonds
16

Identifiers

CAS number
80529-93-7
SMILES
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChIKey
IZOOGPBRAOKZFK-UHFFFAOYSA-K
InChI
InChI=1S/C14H23N3O10.Gd/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);/q;+3/p-3

Weigh it out

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

Names and synonyms

6 names
  • Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, hydrogen (1:2)
  • Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, dihydrogen
  • Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, gadolinium complex
  • Gadopentetic acid
  • (Diethylenetriaminepentaacetato)gadolinium
  • Gadolinate(2-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, dihydrogen

Work with Gd-dtpa

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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