(6E)-6-[[6-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-1-sulfo-naphthalen-2-yl]hydrazinylidene]-5-oxidanylidene-4-(phenoxymethylideneamino)naphthalene-1,7-disulfonic acid

Systemtic Name: (6E)-6-[[6-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-1-sulfo-naphthalen-2-yl]hydrazinylidene]-5-oxidanylidene-4-(phenoxymethylideneamino)naphthalene-1,7-disulfonic acid Openeye Name: (6E)-6-[[6-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-1-sulfo-2-naphthyl]hydrazono]-5-oxo-4-(phenoxymethyleneamino)naphthalene-1,7-disulfonic acid CAS Name: (6E)-6-[[6-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-1-sulfo-2-naphthalenyl]hydrazinylidene]-5-oxo-4-(phenoxymethylideneamino)naphthalene-1,7-disulfonic acid IUPAC Name: (6E)-6-[[6-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-1-sulfonaphthalen-2-yl]hydrazinylidene]-5-oxo-4-(phenoxymethylideneamino)naphthalene-1,7-disulfonic acid Traditional Name: (6E)-6-[[6-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-1-sulfo-2-naphthyl]hydrazono]-5-keto-4-(phenoxymethyleneamino)naphthalene-1,7-disulfonic acid Formula: C31H19ClF2N6O11S3 MolecularWeight: 821.160966

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)OC=NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(C(=NNC4=C(C5=C(C=C4)C=C(C=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O)C3=O)S(=O)(=O)O

Isomeric SMILES

C1=CC=C(C=C1)OC=NC2=C3C(=C(C=C2)S(=O)(=O)O)C=C(/C(=N/NC4=C(C5=C(C=C4)C=C(C=C5)NC6=C(C(=NC(=N6)F)F)Cl)S(=O)(=O)O)/C3=O)S(=O)(=O)O

InChI

InChI=1S/C31H19ClF2N6O11S3/c32-25-29(33)37-31(34)38-30(25)36-16-7-8-18-15(12-16)6-9-21(28(18)54(48,49)50)39-40-26-23(53(45,46)47)13-19-22(52(42,43)44)11-10-20(24(19)27(26)41)35-14-51-17-4-2-1-3-5-17/h1-14,39H,(H,36,37,38)(H,42,43,44)(H,45,46,47)(H,48,49,50)/b35-14?,40-26-