3-[[4-[BENZYLMETHYLAMINO]PHENYL]AZO]DIMETHYL-1H-1,2,4-TRIAZOLIUM TRICHLOROZINCATE(1-)

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50904387

Structure

InChI Key LTWQAJGRFZZFDV-UHFFFAOYSA-K
Smiles Cl[Zn-](Cl)Cl.N(=NC1=CC=C(C=C1)N(C)CC=2C=CC=CC2)C=3N=C[N+](N3)(C)C
InChI
InChI=1/C18H21N6.3ClH.Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;;;;/h4-12,14H,13H2,1-3H3;3*1H;/q+1;;;;+2/p-3/rC18H21N6.Cl3Zn/c1-23(13-15-7-5-4-6-8-15)17-11-9-16(10-12-17)20-21-18-19-14-24(2,3)22-18;1-4(2)3/h4-12,14H,13H2,1-3H3;/q+1;-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N6
Molecular Weight 490.02
AlogP 4.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 54.19
Heavy Atoms 28.0

Cross References

Resources Reference
CAS NUMBER 52769-39-8
NORMAN SUSDAT
CONTENTS