1-[2-[[4-[(2-CYANO-4-NITROPHENYL)AZO]PHENYL]ETHYLAMINO]ETHYL]PYRIDINIUM CHLORIDE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40885232

Structure

InChI Key MFBCTBZUVCLGMM-UHFFFAOYSA-M
Smiles [Cl-].N#CC1=CC(=CC=C1N=NC2=CC=C(C=C2)N(CC)CC[N+]=3C=CC=CC3)[N+](=O)[O-]
InChI
InChI=1/C22H21N6O2.ClH/c1-2-27(15-14-26-12-4-3-5-13-26)20-8-6-19(7-9-20)24-25-22-11-10-21(28(29)30)16-18(22)17-23;/h3-13,16H,2,14-15H2,1H3;1H/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H22N6O2
Molecular Weight 436.14
AlogP 1.7
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 98.77
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 23258-43-7
NORMAN SUSDAT
PubChem 90046
CONTENTS