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Details

Stereochemistry ACHIRAL
Molecular Formula C37H34N2O10S3.2Na
Molecular Weight 808.848
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of DISODIUM N-ETHYL-N-(4-((4-(ETHYL((2-SULFOPHENYL)METHYL)AMINO)PHENYL)(4-HYDROXY-2-SULFOPHENYL)METHYLENE)-2,5-CYCLOHEXADIEN-1-YLIDENE)-3-SULFOBENZENEMETHANAMINIUM HYDROXIDE

SMILES

[Na+].[Na+].CCN(CC1=C(C=CC=C1)S([O-])(=O)=O)C2=CC=C(C=C2)C(=C3C=CC(C=C3)=[N+](CC)CC4=CC(=CC=C4)S([O-])(=O)=O)C5=CC=C(O)C=C5S([O-])(=O)=O

InChI

InChIKey=LIBYYBZCOIDXGZ-UHFFFAOYSA-L
InChI=1S/C37H36N2O10S3.2Na/c1-3-38(24-26-8-7-10-33(22-26)50(41,42)43)30-16-12-27(13-17-30)37(34-21-20-32(40)23-36(34)52(47,48)49)28-14-18-31(19-15-28)39(4-2)25-29-9-5-6-11-35(29)51(44,45)46;;/h5-23H,3-4,24-25H2,1-2H3,(H3,41,42,43,44,45,46,47,48,49);;/q;2*+1/p-2

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 C37H34N2O10S3
Molecular Weight 762.868
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
X3J1G4M20S
Record Status Validated (UNII)
Record Version