AMMONIUMSODIUM 5-[[4-[[[[4-[(4-AMINO-9,10-DIHYDRO-9,10-DIOXO-3-SULPHONATO-1-ANTHRYL)AMINO]PHENYL]AMINO]CARBONYL]AMINO]PHENYL]AZO]SALICYLATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form

Structure

InChI Key PTOAJKQJBZMSLM-XQQUEIPISA-N
Smiles [NH4+].[Na+].Nc1c(cc(Nc2ccc(NC(=O)Nc3ccc(NN=C/4C=CC(=O)C(=C4)C([O-])=O)cc3)cc2)c5C(=O)c6ccccc6C(=O)c15)[S]([O-])(=O)=O
InChI
InChI=1S/C34H24N6O9S/c35-30-27(50(47,48)49)16-25(28-29(30)32(43)23-4-2-1-3-22(23)31(28)42)36-17-5-7-18(8-6-17)37-34(46)38-19-9-11-20(12-10-19)39-40-21-13-14-26(41)24(15-21)33(44)45/h1-16,21,36H,35H2,(H,44,45)(H2,37,38,46)(H,47,48,49)/b40-39+

Physicochemical Descriptors

Property Name Value
Molecular Formula C34H24N6O9S1
Molecular Weight 692.13
AlogP 5.28
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 246.78
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 73019-05-3
NORMAN SUSDAT
CONTENTS