1,7-Naphthalenedisulfonic acid, 4-(benzoylamino)-6-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]azo]-5-hydroxy-, lithium sodium salt

83400-11-7

CAS Name

1,7-Naphthalenedisulfonic acid, 4-(benzoylamino)-6-[2-[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfo-2-naphthalenyl]diazenyl]-5-hydroxy-, lithium sodium salt (1:?:?)

Molecular Formula

C₃₂H₂₁ClF₂N₆O₁₁S₃.xLi.xNa

Other Names and Identifiers

InChI

InChI=1S/C32H21ClF2N6O11S3.Li.Na/c33-25-29(34)38-32(35)39-30(25)36-14-16-7-4-8-18-17(16)9-10-21(28(18)55(50,51)52)40-41-26-23(54(47,48)49)13-19-22(53(44,45)46)12-11-20(24(19)27(26)42)37-31(43)15-5-2-1-3-6-15;;/h1-13,42H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52);;

InChIKey

InChIKey=UWEOXFLYVRRISZ-UHFFFAOYSA-N

SMILES

N(C(=O)C1=CC=CC=C1)C=2C3=C(C(S(=O)(=O)O)=CC2)C=C(S(=O)(=O)O)C(N=NC4=C(S(=O)(=O)O)C5=C(C=C4)C(CNC=6C(Cl)=C(F)N=C(F)N6)=CC=C5)=C3O.[Li].[Na]

Canonical SMILES

[Li].[Na].O=C(NC1=CC=C(C=2C=C(C(N=NC3=CC=C4C(C=CC=C4CNC=5N=C(F)N=C(F)C5Cl)=C3S(=O)(=O)O)=C(O)C12)S(=O)(=O)O)S(=O)(=O)O)C=6C=CC=CC6

Other Names for this Substance