2-[3-[3-[4-(ETHOXYCARBONYL)PIPERAZIN-1-YL]-5,5-DIMETHYLCYCLOHEX-2-EN-1-YLIDENE]PROP-1-ENYL]-3-ETHYLBENZOTHIAZOLIUM PERCHLORATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID3067996

Structure

InChI Key VBCUGCNEFSBBMY-UHFFFAOYSA-M
Smiles O=C(OCC)N1CCN(C2=CC(=CC=CC=3SC=4C=CC=CC4[N+]3CC)CC(C)(C)C2)CC1.O=Cl(=O)(=O)[O-]
InChI
InChI=1/C27H36N3O2S.ClHO4/c1-5-30-23-11-7-8-12-24(23)33-25(30)13-9-10-21-18-22(20-27(3,4)19-21)28-14-16-29(17-15-28)26(31)32-6-2;2-1(3,4)5/h7-13,18H,5-6,14-17,19-20H2,1-4H3;(H,2,3,4,5)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H36N3O2S
Molecular Weight 565.2
AlogP 0.93
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 4.0
Polar Surface Area 128.03
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 36755-19-8
NORMAN SUSDAT
CONTENTS