U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C24H21Cl2N2OS.Cl
Molecular Weight 491.86
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of 3-[2-(2,4-Dichlorophenyl)-2-hydroxyethyl]-1-[[4-(phenylthio)phenyl]methyl]-1H-imidazolium chloride

SMILES

[Cl-].OC(C[N+]1=CN(CC2=CC=C(SC3=CC=CC=C3)C=C2)C=C1)C4=C(Cl)C=C(Cl)C=C4

InChI

InChIKey=FTZOVEVNJDGPHC-UHFFFAOYSA-M
InChI=1S/C24H21Cl2N2OS.ClH/c25-19-8-11-22(23(26)14-19)24(29)16-28-13-12-27(17-28)15-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;/h1-14,17,24,29H,15-16H2;1H/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula Cl
Molecular Weight 35.453
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C24H21Cl2N2OS
Molecular Weight 456.407
Charge 1
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 20:05:39 GMT 2023
Edited
by admin
on Sat Dec 16 20:05:39 GMT 2023
Record UNII
5V64VE6RT9
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
3-[2-(2,4-Dichlorophenyl)-2-hydroxyethyl]-1-[[4-(phenylthio)phenyl]methyl]-1H-imidazolium chloride
Systematic Name English
1H-Imidazolium, 3-[2-(2,4-dichlorophenyl)-2-hydroxyethyl]-1-[[4-(phenylthio)phenyl]methyl]-, chloride (1:1)
Systematic Name English
Code System Code Type Description
FDA UNII
5V64VE6RT9
Created by admin on Sat Dec 16 20:05:39 GMT 2023 , Edited by admin on Sat Dec 16 20:05:39 GMT 2023
PRIMARY
CAS
80639-93-6
Created by admin on Sat Dec 16 20:05:39 GMT 2023 , Edited by admin on Sat Dec 16 20:05:39 GMT 2023
PRIMARY