DISODIUM 7,7'-IMINOBIS[3-[(2,4-DIMETHYLPHENYL)AZO]-4-HYDROXYNAPHTHALENE-2-SULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40889538

Structure

InChI Key RCTVEBBEUVRZRT-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=C2C=C(C=CC2=C(O)C1N=NC3=CC=C(C=C3C)C)NC=4C=CC=5C(C4)=CC(=C(N=NC6=CC=C(C=C6C)C)C5O)S(=O)(=O)[O-]
InChI
InChI=1/C36H31N5O8S2.2Na/c1-19-5-11-29(21(3)13-19)38-40-33-31(50(44,45)46)17-23-15-25(7-9-27(23)35(33)42)37-26-8-10-28-24(16-26)18-32(51(47,48)49)34(36(28)43)41-39-30-12-6-20(2)14-22(30)4;;/h5-18,37,42-43H,1-4H3,(H,44,45,46)(H,47,48,49);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C36H31N5O8S2
Molecular Weight 769.13
AlogP 2.45
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 216.33
Heavy Atoms 53.0

Cross References

Resources Reference
CAS NUMBER 6420-38-8
NORMAN SUSDAT
CONTENTS