SODIUM 4-[[4-[(2,4-DIAMINOPHENYL)AZO]NAPHTHYL]AZO]NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00884307

Structure

InChI Key REXKKXDFCFPBRE-UHFFFAOYSA-M
Smiles [Na+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(N)C=C3N)C=4C=CC=CC24)C=5C=CC=CC51
InChI
InChI=1/C26H20N6O3S.Na/c27-16-9-10-25(21(28)15-16)32-31-23-12-11-22(17-5-1-2-6-18(17)23)29-30-24-13-14-26(36(33,34)35)20-8-4-3-7-19(20)24;/h1-15H,27-28H2,(H,33,34,35);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H20N6O3S
Molecular Weight 518.11
AlogP 3.9
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 158.68
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 10115-25-0
NORMAN SUSDAT
PubChem 82365
CONTENTS