DISODIUM 5-[[4'-[[2,6-DIAMINO-3-METHYL-5-[(4-SULPHONATOPHENYL)AZO]PHENYL]AZO][1,1'-BIPHENYL]-4-YL]AZO]-3-METHYLSALICYLATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID4064260

Structure

InChI Key FAQUHXBTAIFQMH-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C([O-])C1=CC(N=NC=2C=CC(=CC2)C3=CC=C(N=NC=4C(N)=C(N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C=C(C4N)C)C=C3)=CC(=C1O)C
InChI
InChI=1/C33H28N8O6S.2Na/c1-18-16-28(40-37-24-11-13-26(14-12-24)48(45,46)47)30(35)31(29(18)34)41-38-23-9-5-21(6-10-23)20-3-7-22(8-4-20)36-39-25-15-19(2)32(42)27(17-25)33(43)44;;/h3-17,42H,34-35H2,1-2H3,(H,43,44)(H,45,46,47);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H28N8O6S
Molecular Weight 708.15
AlogP 1.07
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 243.76
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 6360-54-9
NORMAN SUSDAT
CONTENTS