GADOPENTETATE DIMEGLUMINE [USAN:USP]

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Keyword(s): Human Neurotoxin
Molecule Category Salt-form
EPA CompTox DTXSID70235367

Structure

InChI Key LGMLJQFQKXPRGA-VPVMAENOSA-K
Smiles [Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O
InChI
InChI=1S/C14H23N3O10.2C7H17NO5.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;2*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);2*4-13H,2-3H2,1H3;/q;;;+3/p-3/t;2*4-,5+,6+,7+;/m.00./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H54GdN5O20
Molecular Weight 938.26
AlogP -13.41
Hydrogen Bond Acceptor 23.0
Hydrogen Bond Donor 14.0
Number of Rotational Bond 28.0
Polar Surface Area 431.07
Heavy Atoms 54.0

Cross References

Resources Reference
CAS NUMBER 86050-77-3
NORMAN SUSDAT
CONTENTS