DISODIUM HYDROGEN 5-[[4'-[[8-AMINO-1-HYDROXY-7-[(4-NITROPHENYL)AZO]-3,6-DISULPHONATO-2-NAPHTHYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]SALICYLATE

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

Structure

InChI Key OJLROSQSQLGAGD-UHFFFAOYSA-L
Smiles [H+].[Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC4=C(O)C=5C(C=C4S(=O)(=O)[O-])=CC(=C(N=NC6=CC=C(C=C6)[N+](=O)[O-])C5N)S(=O)(=O)[O-])C=C3)=CC=C1O
InChI
InChI=1/C35H24N8O12S2.2Na.H2/c36-31-30-20(15-28(56(50,51)52)32(31)41-38-23-9-12-25(13-10-23)43(48)49)16-29(57(53,54)55)33(34(30)45)42-39-22-7-3-19(4-8-22)18-1-5-21(6-2-18)37-40-24-11-14-27(44)26(17-24)35(46)47;;;/h1-17,44-45H,36H2,(H,46,47)(H,50,51,52)(H,53,54,55);;;1H/q;3*+1/p-3

Physicochemical Descriptors

Property Name Value
Molecular Formula C35H25N8O12S2
Molecular Weight 857.07
AlogP 0.5
Hydrogen Bond Acceptor 17.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 11.0
Polar Surface Area 338.31
Heavy Atoms 59.0

Cross References

Resources Reference
CAS NUMBER 59620-58-5
NORMAN SUSDAT
CONTENTS