C.I. DIRECT BROWN 79, TRISODIUM SALT

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

Structure

InChI Key CTUIPCGKGPRGBH-POJMGAEASA-N
Smiles [Na+].[Na+].[Na+].Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(NN=C4C=CC(=O)C(=C4)C([O-])=O)cc3)N=Nc5ccc(cc5[S]([O-])(=O)=O)[S]([O-])(=O)=O
InChI
InChI=1S/C31H24N8O9S2/c32-24-15-25(33)28(39-37-26-11-10-22(49(43,44)45)14-30(26)50(46,47)48)16-27(24)38-35-20-7-3-18(4-8-20)17-1-5-19(6-2-17)34-36-21-9-12-29(40)23(13-21)31(41)42/h1-16,21H,32-33H2,(H,41,42)(H,43,44,45)(H,46,47,48)/b36-34+,38-35?,39-37?

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H24N8O9S2
Molecular Weight 716.11
AlogP 6.44
Hydrogen Bond Acceptor 14.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 10.0
Polar Surface Area 289.31
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 6483-77-8
NORMAN SUSDAT
CONTENTS