5-CHLORO-2-[2-[3-[(5-CHLORO-3-ETHYL-3H-BENZOTHIAZOL-2-YLIDENE)ETHYLIDENE]-2-(DIPHENYLAMINO)CYCLOPENT-1-EN-1-YL]VINYL]-3-ETHYLBENZOTHIAZOLIUM PERCHLORATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID9068875

Structure

InChI Key UVLDECUUBLLYRG-UHFFFAOYSA-M
Smiles O=Cl(=O)(=O)[O-].ClC1=CC=C2SC(=CC=C3C(=C(C=CC=4SC=5C=CC(Cl)=CC5[N+]4CC)CC3)N(C=6C=CC=CC6)C=7C=CC=CC7)N(C2=C1)CC
InChI
InChI=1/C39H34Cl2N3S2.ClHO4/c1-3-42-33-25-29(40)19-21-35(33)45-37(42)23-17-27-15-16-28(18-24-38-43(4-2)34-26-30(41)20-22-36(34)46-38)39(27)44(31-11-7-5-8-12-31)32-13-9-6-10-14-32;2-1(3,4)5/h5-14,17-26H,3-4,15-16H2,1-2H3;(H,2,3,4,5)/q+1;/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C39H34Cl2N3S2
Molecular Weight 777.11
AlogP 7.06
Hydrogen Bond Acceptor 8.0
Number of Rotational Bond 8.0
Polar Surface Area 102.6
Heavy Atoms 51.0

Cross References

Resources Reference
CAS NUMBER 53655-17-7
NORMAN SUSDAT
CONTENTS