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Details

Stereochemistry ACHIRAL
Molecular Formula C21H25N6O2.CH3O4S
Molecular Weight 504.559
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of 5-((4-((2-(BENZOYLOXY)ETHYL)ETHYLAMINO)PHENYL)AZO)-1,4-DIMETHYL-4H-1,2,4-TRIAZOLIUM METHYL SULFATE

SMILES

COS([O-])(=O)=O.CCN(CCOC(=O)C1=CC=CC=C1)C2=CC=C(C=C2)\N=N\C3=[N+](C)C=NN3C

InChI

InChIKey=NERWTCJDWFQHHC-UHFFFAOYSA-M
InChI=1S/C21H25N6O2.CH4O4S/c1-4-27(14-15-29-20(28)17-8-6-5-7-9-17)19-12-10-18(11-13-19)23-24-21-25(2)16-22-26(21)3;1-5-6(2,3)4/h5-13,16H,4,14-15H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1

HIDE SMILES / InChI

Molecular Formula CH3O4S
Molecular Weight 111.097
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C21H25N6O2
Molecular Weight 393.4622
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Mon Mar 31 23:42:51 GMT 2025
Edited
by admin
on Mon Mar 31 23:42:51 GMT 2025
Record UNII
0795OBX5E0
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-((4-((2-(BENZOYLOXY)ETHYL)ETHYLAMINO)PHENYL)AZO)-1,4-DIMETHYL-4H-1,2,4-TRIAZOLIUM METHYL SULFATE
Systematic Name English
4H-1,2,4-TRIAZOLIUM, 5-(2-(4-((2-(BENZOYLOXY)ETHYL)ETHYLAMINO)PHENYL)DIAZENYL)-1,4-DIMETHYL-, METHYL SULFATE (1:1)
Preferred Name English
Code System Code Type Description
FDA UNII
0795OBX5E0
Created by admin on Mon Mar 31 23:42:51 GMT 2025 , Edited by admin on Mon Mar 31 23:42:51 GMT 2025
PRIMARY
PUBCHEM
121596508
Created by admin on Mon Mar 31 23:42:51 GMT 2025 , Edited by admin on Mon Mar 31 23:42:51 GMT 2025
PRIMARY
EPA CompTox
DTXSID00993746
Created by admin on Mon Mar 31 23:42:51 GMT 2025 , Edited by admin on Mon Mar 31 23:42:51 GMT 2025
PRIMARY
CAS
72987-20-3
Created by admin on Mon Mar 31 23:42:51 GMT 2025 , Edited by admin on Mon Mar 31 23:42:51 GMT 2025
PRIMARY