U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry ACHIRAL
Molecular Formula C32H27N3O9S3
Molecular Weight 693.766
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACID BLUE 22 FREE ACID

SMILES

CC1=C(N)C(=CC(=C1)C(C2=CC=C(NC3=CC=C(C=C3)S(O)(=O)=O)C=C2)=C4C=CC(C=C4)=NC5=CC=C(C=C5)S(O)(=O)=O)S(O)(=O)=O

InChI

InChIKey=WXESCRGMRLUOGU-QEPWNDFDSA-N
InChI=1S/C32H27N3O9S3/c1-20-18-23(19-30(32(20)33)47(42,43)44)31(21-2-6-24(7-3-21)34-26-10-14-28(15-11-26)45(36,37)38)22-4-8-25(9-5-22)35-27-12-16-29(17-13-27)46(39,40)41/h2-19,34H,33H2,1H3,(H,36,37,38)(H,39,40,41)(H,42,43,44)/b31-22-,35-25-

HIDE SMILES / InChI

Approval Year

Name Type Language
ACID BLUE 22 FREE ACID
Common Name English
Code System Code Type Description
PUBCHEM
414251
Created by admin on Sat Dec 16 09:09:19 GMT 2023 , Edited by admin on Sat Dec 16 09:09:19 GMT 2023
PRIMARY
CAS
87099-13-6
Created by admin on Sat Dec 16 09:09:19 GMT 2023 , Edited by admin on Sat Dec 16 09:09:19 GMT 2023
PRIMARY
FDA UNII
5ES434GE9P
Created by admin on Sat Dec 16 09:09:19 GMT 2023 , Edited by admin on Sat Dec 16 09:09:19 GMT 2023
PRIMARY