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

Details

Stereochemistry ACHIRAL
Molecular Formula C34H22N4O16S4.4Na
Molecular Weight 962.775
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of DIRECT BLUE 25

SMILES

[Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1\N=N\C2=C(C=C3C=C(C=C(O)C3=C2O)S([O-])(=O)=O)S([O-])(=O)=O)C4=CC(C)=C(C=C4)\N=N\C5=C(C=C6C=C(C=C(O)C6=C5O)S([O-])(=O)=O)S([O-])(=O)=O

InChI

InChIKey=JUEBRKPPGMULSU-OTGYWJPESA-J
InChI=1S/C34H26N4O16S4.4Na/c1-15-7-17(3-5-23(15)35-37-31-27(57(49,50)51)11-19-9-21(55(43,44)45)13-25(39)29(19)33(31)41)18-4-6-24(16(2)8-18)36-38-32-28(58(52,53)54)12-20-10-22(56(46,47)48)14-26(40)30(20)34(32)42;;;;/h3-14,39-42H,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b37-35+,38-36+;;;;

HIDE SMILES / InChI

Molecular Formula C34H22N4O16S4
Molecular Weight 870.816
Charge -4
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 2
Optical Activity NONE

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
MOL RATIO 4 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
015UCP79S9
Record Status Validated (UNII)
Record Version