1-[2-[[4-[(2-BROMO-4,6-DINITROPHENYL)AZO]-M-TOLYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID20888140

Structure

InChI Key BZSGZDPYHAANQD-UHFFFAOYSA-M
Smiles [Cl-].O=[N+]([O-])C1=CC(Br)=C(N=NC2=CC=C(C=C2C)N(CC)CC[N+]=3C=CC=CC3)C(=C1)[N+](=O)[O-]
InChI
InChI=1/C22H22BrN6O4.ClH/c1-3-27(12-11-26-9-5-4-6-10-26)17-7-8-20(16(2)13-17)24-25-22-19(23)14-18(28(30)31)15-21(22)29(32)33;/h4-10,13-15H,3,11-12H2,1-2H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H24BrN6O4
Molecular Weight 548.06
AlogP 2.81
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 9.0
Polar Surface Area 118.12
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 72361-40-1
NORMAN SUSDAT
PubChem 166282
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