DISODIUM 4-AMINO-3-[[4'-[(2,4-DIAMINOPHENYL)AZO]-3,3'-DIMETHOXY[1,1'-BIPHENYL]-4-YL]AZO]-5-HYDROXY-6-(PHENYLAZO)NAPHTHALENE-2,7-DISULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID30889729

Structure

InChI Key NRNGJRUVOBAAQC-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C1=CC2=CC(=C(N=NC3=CC=C(C=C3OC)C=4C=CC(N=NC5=CC=C(N)C=C5N)=C(OC)C4)C(N)=C2C(O)=C1N=NC=6C=CC=CC6)S(=O)(=O)[O-]
InChI
InChI=1/C36H31N9O9S2.2Na/c1-53-28-14-19(8-11-26(28)42-41-25-13-10-22(37)18-24(25)38)20-9-12-27(29(15-20)54-2)43-44-34-30(55(47,48)49)16-21-17-31(56(50,51)52)35(36(46)32(21)33(34)39)45-40-23-6-4-3-5-7-23;;/h3-18,46H,37-39H2,1-2H3,(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31N9O9S2
Molecular Weight 841.13
AlogP 1.75
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 11.0
Polar Surface Area 305.31
Heavy Atoms 58.0

Cross References

Resources Reference
CAS NUMBER 38449-92-2
NORMAN SUSDAT
PubChem 135853681
CONTENTS