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Details

Stereochemistry ACHIRAL
Molecular Formula C30H23N5O8S2.2Na
Molecular Weight 691.642
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of DIRECT VIOLET 9

SMILES

[Na+].[Na+].COC1=CC(\N=N\C2=CC=C(C=C2)S([O-])(=O)=O)=C(C)C=C1\N=N\C3=C(C=C4C=C(NC5=CC=CC=C5)C=CC4=C3O)S([O-])(=O)=O

InChI

InChIKey=WXYONRHRWMFURG-NDRCTJIESA-L
InChI=1S/C30H25N5O8S2.2Na/c1-18-14-26(27(43-2)17-25(18)33-32-21-8-11-23(12-9-21)44(37,38)39)34-35-29-28(45(40,41)42)16-19-15-22(10-13-24(19)30(29)36)31-20-6-4-3-5-7-20;;/h3-17,31,36H,1-2H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2/b33-32+,35-34+;;

HIDE SMILES / InChI

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

Molecular Formula C30H23N5O8S2
Molecular Weight 645.662
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

Approval Year

Substance Class Chemical
Record UNII
1PW59JQ3LX
Record Status Validated (UNII)
Record Version