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Details

Stereochemistry ACHIRAL
Molecular Formula C32H25N3O9S3.2Na
Molecular Weight 737.73
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACID BLUE 22

SMILES

[Na+].[Na+].CC1=CC(=CC(=C1N)S([O-])(=O)=O)C(C2=CC=C(NC3=CC=C(C=C3)S([O-])(=O)=O)C=C2)=C4C=CC(C=C4)=[NH+]C5=CC=C(C=C5)S([O-])(=O)=O

InChI

InChIKey=XOSXWYQMOYSSKB-AETMCFOMSA-L
InChI=1S/C32H27N3O9S3.2Na/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);;/q;2*+1/p-2/b31-22-,35-25-;;

HIDE SMILES / InChI

Molecular Formula C32H25N3O9S3
Molecular Weight 691.751
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
44D829LK4D
Record Status Validated (UNII)
Record Version