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Details

Stereochemistry ACHIRAL
Molecular Formula C34H25N5O8S2.2Na
Molecular Weight 741.701
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of DIRECT BLUE 3

SMILES

[Na+].[Na+].CC1=C(C=CC(=C1)C2=CC(C)=C(C=C2)\N=N\C3=C(O)C4=C(C=C(N)C=C4)C=C3S([O-])(=O)=O)\N=N\C5=C(O)C6=C(C=CC=C6)C(=C5)S([O-])(=O)=O

InChI

InChIKey=CWVISFDXEWCPPS-PYIFGEPISA-L
InChI=1S/C34H27N5O8S2.2Na/c1-18-13-20(7-11-27(18)36-38-29-17-30(48(42,43)44)25-5-3-4-6-26(25)33(29)40)21-8-12-28(19(2)14-21)37-39-32-31(49(45,46)47)16-22-15-23(35)9-10-24(22)34(32)41;;/h3-17,40-41H,35H2,1-2H3,(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b38-36+,39-37+;;

HIDE SMILES / InChI

Molecular Formula C34H25N5O8S2
Molecular Weight 695.721
Charge -2
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 22.98976928
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
DI7XX23078
Record Status Validated (UNII)
Record Version