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 C32H28N2O8S2.2Na
Molecular Weight 678.683
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACID BLUE 80

SMILES

[Na+].[Na+].CC1=CC(C)=C(NC2=CC=C(NC3=C(C)C=C(C)C(=C3C)S([O-])(=O)=O)C4=C2C(=O)C5=CC=CC=C5C4=O)C(C)=C1S([O-])(=O)=O

InChI

InChIKey=UHXQPQCJDDSMCB-UHFFFAOYSA-L
InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2

HIDE SMILES / InChI

Molecular Formula C32H28N2O8S2
Molecular Weight 632.703
Charge -2
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 Na
Molecular Weight 22.98976928
Charge 1
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
ET8107F56D
Record Status Validated (UNII)
Record Version