DISODIUM 5-[[4-[(5-SULPHONATO-1-NAPHTHYL)AZO]-1-NAPHTHYL]AZO]-8-(P-TOLYLAMINO)NAPHTHALENE-1-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50889584

Structure

InChI Key IQBGPEXPWQFLMJ-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=S(=O)([O-])C=1C=CC=C2C(N=NC3=CC=C(N=NC=4C=CC(NC5=CC=C(C=C5)C)=C6C4C=CC=C6S(=O)(=O)[O-])C=7C=CC=CC37)=CC=CC21
InChI
InChI=1/C37H27N5O6S2.2Na/c1-23-15-17-24(18-16-23)38-34-22-21-33(29-11-6-14-36(37(29)34)50(46,47)48)42-41-32-20-19-31(25-7-2-3-8-26(25)32)40-39-30-12-4-10-28-27(30)9-5-13-35(28)49(43,44)45;;/h2-22,38H,1H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C37H27N5O6S2
Molecular Weight 745.1
AlogP 3.85
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 175.87
Heavy Atoms 52.0

Cross References

Resources Reference
CAS NUMBER 10142-78-6
NORMAN SUSDAT
PubChem 165830
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