lithium disodium (6Z)-4-benzamido-6-[[5-[[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]methyl]-1-sulfonato-naphthalen-2-yl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,7-disulfonate

Systemtic Name: lithium disodium (6Z)-4-benzamido-6-[[5-[[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]methyl]-1-sulfonato-naphthalen-2-yl]hydrazinylidene]-5-oxidanylidene-naphthalene-1,7-disulfonate Openeye Name: lithium disodium (6Z)-4-benzamido-6-[[5-[[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]methyl]-1-sulfonato-2-naphthyl]hydrazono]-5-oxo-naphthalene-1,7-disulfonate CAS Name: lithium disodium (6Z)-4-benzamido-6-[[5-[[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]methyl]-1-sulfonato-2-naphthalenyl]hydrazinylidene]-5-oxonaphthalene-1,7-disulfonate IUPAC Name: lithium disodium (6Z)-4-benzamido-6-[[5-[[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]methyl]-1-sulfonatonaphthalen-2-yl]hydrazinylidene]-5-oxonaphthalene-1,7-disulfonate Traditional Name: lithium disodium (6Z)-4-benzamido-6-[[5-[[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]methyl]-1-sulfonato-2-naphthyl]hydrazono]-5-keto-naphthalene-1,7-disulfonate Formula: C32H18ClF2LiN6Na2O11S3 MolecularWeight: 885.084266

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Descriptors Computed from Structure

Canonical SMILES:

[Li+].C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=C(C(=NNC4=C(C5=C(C=C4)C(=CC=C5)CNC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)[O-])C3=O)S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

[Li+].C1=CC=C(C=C1)C(=O)NC2=C3C(=C(C=C2)S(=O)(=O)[O-])C=C(/C(=N\NC4=C(C5=C(C=C4)C(=CC=C5)CNC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)[O-])/C3=O)S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C32H21ClF2N6O11S3.Li.2Na/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;;;/h1-13,40H,14H2,(H,37,43)(H,36,38,39)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;/q;3*+1/p-3/b41-26+;;;