ALTERNATIVE DEFINITION for [PIGMENT YELLOW 191]

Details

Stereochemistry	RACEMIC
Molecular Formula	C17H13ClN4O7S2.Ca
Molecular Weight	524.969
Optical Activity	( + / - )
Defined Stereocenters	0 / 1
E/Z Centers	1
Charge	0
Stereo Comments	Assumed racemic

SHOW SMILES / InChI

Structure of ALTERNATIVE DEFINITION for [PIGMENT YELLOW 191]

Structure Search

SMILES

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

InChI

InChIKey=IAOFMMGWUKSXJG-RZLHGTIFSA-L

InChI=1S/C17H15ClN4O7S2.Ca/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;/h3-8,16H,1-2H3,(H,24,25,26)(H,27,28,29);/q;+2/p-2/b20-19+;

HIDE SMILES / InChI

Molecular Formula	Ca
Molecular Weight	40.078
Charge	2
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C17H13ClN4O7S2
Molecular Weight	484.891
Charge	-2
Count

Stereochemistry	RACEMIC
Additional Stereochemistry	No
Defined Stereocenters	0 / 1
E/Z Centers	1
Optical Activity	( + / - )

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 05:10:54 GMT 2025` Edited by `admin` on `Wed Apr 02 05:10:54 GMT 2025`
Record UNII	C08B82I20P
Record Status	`alternative`
Record Version

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					C08B82I20P

PIGMENT YELLOW 191

Related Record Type Details


					C08B82I20P

PIGMENT YELLOW 191

Primary Definition