DISODIUM 2-[[2,4-DIHYDROXY-3-[(4-NITROPHENYL)AZO]-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO]-5-NITROBENZENESULPHONATE

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

Structure

InChI Key RJFYJGUYXAAQGJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(N=NC=2C(O)=C(N=NC3=CC=C(C=C3)S(=O)(=O)[O-])C=C(N=NC4=CC=C(C=C4S(=O)(=O)[O-])[N+](=O)[O-])C2O)C=C1
InChI
InChI=1/C24H16N8O12S2.2Na/c33-23-19(28-25-14-3-8-17(9-4-14)45(39,40)41)12-20(24(34)22(23)30-26-13-1-5-15(6-2-13)31(35)36)29-27-18-10-7-16(32(37)38)11-21(18)46(42,43)44;;/h1-12,33-34H,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H18N8O12S2
Molecular Weight 716.0
AlogP -0.6
Hydrogen Bond Acceptor 16.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 315.3
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 85631-85-2
NORMAN SUSDAT
CONTENTS