DISODIUM 4-HYDROXY-7-[(1-OXODECYL)AMINO]-3-[(2-SULPHONATOPHENYL)AZO]NAPHTHALENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00890165

Structure

InChI Key AHCNAIQJRWJCRD-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC=1C=CC=2C(C1)=CC(=C(N=NC=3C=CC=CC3S(=O)(=O)[O-])C2O)S(=O)(=O)[O-])CCCCCCCCC
InChI
InChI=1/C26H31N3O8S2.2Na/c1-2-3-4-5-6-7-8-13-24(30)27-19-14-15-20-18(16-19)17-23(39(35,36)37)25(26(20)31)29-28-21-11-9-10-12-22(21)38(32,33)34;;/h9-12,14-17,31H,2-8,13H2,1H3,(H,27,30)(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H31N3O8S2
Molecular Weight 621.12
AlogP -0.43
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 13.0
Polar Surface Area 188.45
Heavy Atoms 41.0

Cross References

Resources Reference
CAS NUMBER 71873-40-0
NORMAN SUSDAT
PubChem 166198
CONTENTS