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Details

Stereochemistry ACHIRAL
Molecular Formula C28H17N5O14S4.4Na
Molecular Weight 867.679
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of BRILLIANT BLACK 1

SMILES

[Na+].[Na+].[Na+].[Na+].CC(=O)NC1=C2C(O)=C(\N=N\C3=C4C=C(C=CC4=C(C=C3)\N=N\C5=CC=C(C=C5)S([O-])(=O)=O)S([O-])(=O)=O)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

InChI

InChIKey=GMMAPXRGRVJYJY-TWEFBAQVSA-J
InChI=1S/C28H21N5O14S4.4Na/c1-14(34)29-23-10-11-24(50(42,43)44)20-13-25(51(45,46)47)27(28(35)26(20)23)33-32-22-9-8-21(18-7-6-17(12-19(18)22)49(39,40)41)31-30-15-2-4-16(5-3-15)48(36,37)38;;;;/h2-13,35H,1H3,(H,29,34)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4/b31-30+,33-32+;;;;

HIDE SMILES / InChI

Molecular Formula C28H17N5O14S4
Molecular Weight 775.72
Charge -4
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 2
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 4 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
2WPR32U0CP
Record Status Validated (UNII)
Record Version