U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ACHIRAL
Molecular Formula C17H13ClN4O7S2.2H4N
Molecular Weight 520.9704
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0

SHOW SMILES / InChI
Structure of PIGMENT YELLOW 191 DIAMMONIUM

SMILES

[NH4+].[NH4+].CC1=NN(C(O)=C1\N=N\C2=CC(Cl)=C(C)C=C2S([O-])(=O)=O)C3=CC=CC(=C3)S([O-])(=O)=O

InChI

InChIKey=TVZWPPWCXYJOHM-LLIZZRELSA-N
InChI=1S/C17H15ClN4O7S2.2H3N/c1-9-6-15(31(27,28)29)14(8-13(9)18)19-20-16-10(2)21-22(17(16)23)11-4-3-5-12(7-11)30(24,25)26;;/h3-8,23H,1-2H3,(H,24,25,26)(H,27,28,29);2*1H3/b20-19+;;

HIDE SMILES / InChI

Molecular Formula C17H15ClN4O7S2
Molecular Weight 486.9094
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Molecular Formula H3N
Molecular Weight 17.0305
Charge 0
Count
MOL RATIO 2 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
15J113M0FV
Record Status FAILED
Record Version