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Details

Stereochemistry ACHIRAL
Molecular Formula C26H18N5O4S.Na
Molecular Weight 519.507
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of DIRECT BLACK 3

SMILES

[Na+].NC1=CC2=C(C=C1)C=C(C(\N=N\C3=C4C=CC=CC4=C(C=C3)\N=N\C5=CC=CC=C5)=C2O)S([O-])(=O)=O

InChI

InChIKey=DVEWDGYYKWOVMV-BBEMJUQRSA-M
InChI=1S/C26H19N5O4S.Na/c27-17-11-10-16-14-24(36(33,34)35)25(26(32)21(16)15-17)31-30-23-13-12-22(19-8-4-5-9-20(19)23)29-28-18-6-2-1-3-7-18;/h1-15,32H,27H2,(H,33,34,35);/q;+1/p-1/b29-28+,31-30+;

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.98976928
Charge 1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C26H18N5O4S
Molecular Weight 496.517
Charge -1
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 2
Optical Activity NONE

Approval Year

Substance Class Chemical
Record UNII
88C0AB64K7
Record Status Validated (UNII)
Record Version