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Details

Stereochemistry ACHIRAL
Molecular Formula C45H26N10O21S6.6Na
Molecular Weight 1373.071
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 4
Charge 0

SHOW SMILES / InChI
Structure of DIRECT RED 80

SMILES

[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].OC1=C(\N=N\C2=CC=C(C=C2S([O-])(=O)=O)\N=N\C3=CC=C(C=C3)S([O-])(=O)=O)C(=CC4=CC(NC(=O)NC5=CC6=CC(=C(\N=N\C7=C(C=C(C=C7)\N=N\C8=CC=C(C=C8)S([O-])(=O)=O)S([O-])(=O)=O)C(O)=C6C=C5)S([O-])(=O)=O)=CC=C14)S([O-])(=O)=O

InChI

InChIKey=YIQKLZYTHXTDDT-IJPLDVMMSA-H
InChI=1S/C45H32N10O21S6.6Na/c56-43-33-13-5-27(17-23(33)19-39(81(71,72)73)41(43)54-52-35-15-7-29(21-37(35)79(65,66)67)50-48-25-1-9-31(10-2-25)77(59,60)61)46-45(58)47-28-6-14-34-24(18-28)20-40(82(74,75)76)42(44(34)57)55-53-36-16-8-30(22-38(36)80(68,69)70)51-49-26-3-11-32(12-4-26)78(62,63)64;;;;;;/h1-22,56-57H,(H2,46,47,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76);;;;;;/q;6*+1/p-6/b50-48+,51-49+,54-52+,55-53+;;;;;;

HIDE SMILES / InChI

Molecular Formula C45H26N10O21S6
Molecular Weight 1235.132
Charge -6
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 4
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 6 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
1294D5G72N
Record Status Validated (UNII)
Record Version