LITHIUM P-[[P-[[P-(DIETHYLAMINO)PHENYL]AZO]PHENYL]AZO]BENZENESULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00888648

Structure

InChI Key XHJGMLSNEAAFDN-UHFFFAOYSA-M
Smiles [Li+].O=S(=O)([O-])C1=CC=C(N=NC2=CC=C(N=NC3=CC=C(C=C3)N(CC)CC)C=C2)C=C1
InChI
InChI=1/C22H23N5O3S.Li/c1-3-27(4-2)21-13-9-19(10-14-21)25-23-17-5-7-18(8-6-17)24-26-20-11-15-22(16-12-20)31(28,29)30;/h5-16H,3-4H2,1-2H3,(H,28,29,30);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23N5O3S
Molecular Weight 443.16
AlogP 3.27
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 109.88
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 84732-32-1
NORMAN SUSDAT
PubChem 174381
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