DISODIUM 5-[(4-HYDROXYPHENYL)AZO]-8-[[4-[(4-NITRO-2-SULPHONATOPHENYL)AMINO]PHENYL]AZO]NAPHTHALENE-2-SULPHONATE

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

Structure

InChI Key QBXOCNILGWOLJV-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=[N+]([O-])C1=CC=C(NC2=CC=C(N=NC3=CC=C(N=NC4=CC=C(O)C=C4)C=5C=CC(=CC35)S(=O)(=O)[O-])C=C2)C(=C1)S(=O)(=O)[O-]
InChI
InChI=1/C28H20N6O9S2.2Na/c35-21-8-5-19(6-9-21)31-32-25-13-14-26(24-16-22(44(38,39)40)10-11-23(24)25)33-30-18-3-1-17(2-4-18)29-27-12-7-20(34(36)37)15-28(27)45(41,42)43;;/h1-16,29,35H,(H,38,39,40)(H,41,42,43);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C28H21N6O9S2
Molecular Weight 692.04
AlogP 0.55
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 239.24
Heavy Atoms 47.0

Cross References

Resources Reference
CAS NUMBER 85283-58-5
NORMAN SUSDAT
PubChem 135755695
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