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C21H37GdN4O15CAS 86050-77-3742.79 g/mol

Open in Covalent MOL file
NHOHOHOHOHOHOO−NNOO−OO−NOOHOOHGd3+
AlcoholCarboxylic acidSecondary amineTertiary amine

Properties

Molecular formula
C21H37GdN4O15
Molar mass
742.79 g/mol
Exact mass
743.1497 Da
logP
-10.05Crippen estimate
Polar surface area
317.9 Ų
H-bond donors / acceptors
8 / 17
Rotatable bonds
22
Stereocentres
S, R, R, Rin SMILES atom order

Identifiers

CAS number
86050-77-3
SMILES
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)O)CC(=O)O.[Gd+3]
InChIKey
LZQIEMULHFPUQY-BMWGJIJESA-K
InChI
InChI=1S/C14H23N3O10.C7H17NO5.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;1-8-2-4(10)6(12)7(13)5(11)3-9;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);4-13H,2-3H2,1H3;/q;;+3/p-3/t;4-,5+,6+,7+;/m.0./s1

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Names and synonyms

10 names
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]gadolinate(2-) (2:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]gadolinate(2-) (2:1)
  • Glycine, N,N-bis[2-[bis(carboxymethyl)amino]ethyl]-, gadolinium complex
  • Gadolinate(2-), [N,N-bis[2-[bis(carboxymethyl)amino]ethyl]glycinato(5-)]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • Gadolinate(2-), [N,N-bis[2-[bis[(carboxy-κO)methyl]amino-κN]ethyl]glycinato(5-)-κN,κO]-, dihydrogen, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • SH-L 451A
  • Gadopentetate dimeglumine
  • Gadolinium-DTPA-dimeglumine
  • Gadopentetic acid dimeglumine salt
  • Magnegita

Work with Magnevist

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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