DISODIUM 3,3'-[CARBONYLBIS[IMINO(5-METHOXY-2-METHYL-4,1-PHENYLENE)AZO]]BIS[BENZENESULPHONATE]

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID8070752

Structure

InChI Key ZIHNAPIDRXJQKX-UHFFFAOYSA-L
Smiles [Na+].[Na+].O=C(NC1=CC(=C(N=NC2=CC=CC(=C2)S(=O)(=O)[O-])C=C1OC)C)NC3=CC(=C(N=NC4=CC=CC(=C4)S(=O)(=O)[O-])C=C3OC)C
InChI
InChI=1/C29H28N6O9S2.2Na/c1-17-11-25(27(43-3)15-23(17)34-32-19-7-5-9-21(13-19)45(37,38)39)30-29(36)31-26-12-18(2)24(16-28(26)44-4)35-33-20-8-6-10-22(14-20)46(40,41)42;;/h5-16H,1-4H3,(H2,30,31,36)(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

Physicochemical Descriptors

Property Name Value
Molecular Formula C29H28N6O9S2
Molecular Weight 712.1
AlogP -0.23
Hydrogen Bond Acceptor 13.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 226.92
Heavy Atoms 48.0

Cross References

Resources Reference
CAS NUMBER 67875-16-5
NORMAN SUSDAT
PubChem 105927
CONTENTS