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Details

Stereochemistry ACHIRAL
Molecular Formula C37H28N3O9S3.2Na
Molecular Weight 800.807
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 1

SHOW SMILES / InChI
Structure of METHYL BLUE

SMILES

[Na+].[Na+].OS(=O)(=O)C1=CC=C(NC2=CC=C(C=C2)C(C3=CC=C(NC4=CC=C(C=C4)S([O-])(=O)=O)C=C3)=C5C=CC(C=C5)=[NH+]C6=CC=C(C=C6)S([O-])(=O)=O)C=C1

InChI

InChIKey=MCPLVIGCWWTHFH-UHFFFAOYSA-M
InChI=1S/C37H29N3O9S3.2Na/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49;;/h1-24,38-39H,(H,41,42,43)(H,44,45,46)(H,47,48,49);;/q;2*+1/p-1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
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

Molecular Formula C37H27N3O9S3
Molecular Weight 753.82
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

Approval Year

Substance Class Chemical
Record UNII
9ZI2A1BMBB
Record Status Validated (UNII)
Record Version