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Details

Stereochemistry ACHIRAL
Molecular Formula C29H19N5O7S.2Na
Molecular Weight 627.535
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of DIRECT BROWN 2

SMILES

[Na+].[Na+].NC1=CC2=C(O)C(\N=N\C3=CC=C(C=C3)C4=CC=C(C=C4)\N=N\C5=CC=C(O)C(=C5)C([O-])=O)=C(C=C2C=C1)S([O-])(=O)=O

InChI

InChIKey=CXAVOCVLMJULES-KZIIJSKASA-L
InChI=1S/C29H21N5O7S.2Na/c30-19-6-1-18-13-26(42(39,40)41)27(28(36)23(18)14-19)34-32-21-9-4-17(5-10-21)16-2-7-20(8-3-16)31-33-22-11-12-25(35)24(15-22)29(37)38;;/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41);;/q;2*+1/p-2/b33-31+,34-32+;;

HIDE SMILES / InChI

Molecular Formula C29H19N5O7S
Molecular Weight 581.555
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
35C7Y2E3X5
Record Status Validated (UNII)
Record Version