trisodium 7-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-[3-sulfonato-4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonate

Systemtic Name: trisodium 7-[[5-chloranyl-2,6-bis(fluoranyl)pyrimidin-4-yl]amino]-2-[3-sulfonato-4-[[2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonate Openeye Name: trisodium 7-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[3-sulfonato-4-(2,4,6-trioxohexahydropyrimidin-5-yl)azo-phenyl]benzo[e]benzotriazole-5,9-disulfonate CAS Name: trisodium 7-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-[3-sulfonato-4-[(2,4,6-trioxo-1,3-diazinan-5-yl)azo]phenyl]benzo[e]benzotriazole-5,9-disulfonate IUPAC Name: trisodium 7-[(5-chloro-2,6-difluoropyrimidin-4-yl)amino]-2-[3-sulfonato-4-[(2,4,6-trioxo-1,3-diazinan-5-yl)diazenyl]phenyl]benzo[e]benzotriazole-5,9-disulfonate Traditional Name: trisodium 7-[(5-chloro-2,6-difluoro-pyrimidin-4-yl)amino]-2-[3-sulfonato-4-(2,4,6-triketohexahydropyrimidin-5-yl)azo-phenyl]benzo[e]benzotriazole-5,9-disulfonate Formula: C24H10ClF2N10Na3O12S3 MolecularWeight: 869.010116

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1N2N=C3C=C(C4=CC(=CC(=C4C3=N2)S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6C(=O)NC(=O)NC6=O.[Na+].[Na+].[Na+]

Isomeric SMILES

C1=CC(=C(C=C1N2N=C3C=C(C4=CC(=CC(=C4C3=N2)S(=O)(=O)[O-])NC5=C(C(=NC(=N5)F)F)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])N=NC6C(=O)NC(=O)NC6=O.[Na+].[Na+].[Na+]

InChI

InChI=1S/C24H13ClF2N10O12S3.3Na/c25-16-19(26)29-23(27)30-20(16)28-7-3-9-12(50(41,42)43)6-11-17(15(9)14(4-7)52(47,48)49)36-37(35-11)8-1-2-10(13(5-8)51(44,45)46)33-34-18-21(38)31-24(40)32-22(18)39;;;/h1-6,18H,(H,28,29,30)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H2,31,32,38,39,40);;;/q;3*+1/p-3