TRISODIUM 2-[[6-[[4-(ETHYLPHENYLAMINO)-6-FLUORO-1,3,5-TRIAZIN-2-YL]AMINO]-1-HYDROXY-3-SULPHONATO-2-NAPHTHYL]AZO]NAPHTHALENE-1,5-DISULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key HUBCJMNHXBJUAT-UHFFFAOYSA-K
Smiles [Na+].[Na+].[Na+].CCN(c1ccccc1)c6nc(F)nc(Nc4cc5cc(c(N=Nc3ccc2c(cccc2c3S([O-])(=O)=O)S([O-])(=O)=O)c(O)c5cc4)S([O-])(=O)=O)n6
InChI
InChI=1/C31H24FN7O10S3.3Na/c1-2-39(19-7-4-3-5-8-19)31-35-29(32)34-30(36-31)33-18-11-12-20-17(15-18)16-25(51(44,45)46)26(27(20)40)38-37-23-14-13-21-22(28(23)52(47,48)49)9-6-10-24(21)50(41,42)43;;;/h3-16,40H,2H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,33,34,35,36);;;/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H21FN7Na3O10S3
Molecular Weight 835.02
AlogP -4.23
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 270.49
Heavy Atoms 55.0

Cross References

Resources Reference
CAS NUMBER 89923-44-4
NORMAN SUSDAT
CONTENTS