tetrasodium 3-[[1-(2,5-disulfonatophenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-7-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]naphthalene-1,5-disulfonate

Systemtic Name: tetrasodium 3-[[1-(2,5-disulfonatophenyl)-3-methyl-5-oxidanylidene-4H-pyrazol-4-yl]diazenyl]-7-[[2,5,6-tris(chloranyl)pyrimidin-4-yl]amino]naphthalene-1,5-disulfonate Openeye Name: tetrasodium 3-[[1-(2,5-disulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-1,5-disulfonate CAS Name: tetrasodium 3-[[1-(2,5-disulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-7-[(2,5,6-trichloro-4-pyrimidinyl)amino]naphthalene-1,5-disulfonate IUPAC Name: tetrasodium 3-[[1-(2,5-disulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-1,5-disulfonate Traditional Name: tetrasodium 3-[[1-(2,5-disulfonatophenyl)-5-keto-3-methyl-2-pyrazolin-4-yl]azo]-7-[(2,5,6-trichloropyrimidin-4-yl)amino]naphthalene-1,5-disulfonate Formula: C24H12Cl3N7Na4O13S4 MolecularWeight: 932.96926

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=CC(=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)[O-])C5=C(C=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=CC(=C3C=C(C=C(C3=C2)S(=O)(=O)[O-])NC4=C(C(=NC(=N4)Cl)Cl)Cl)S(=O)(=O)[O-])C5=C(C=CC(=C5)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

InChI

InChI=1S/C24H16Cl3N7O13S4.4Na/c1-9-20(23(35)34(33-9)15-8-12(48(36,37)38)2-3-16(15)49(39,40)41)32-31-11-5-14-13(18(7-11)51(45,46)47)4-10(6-17(14)50(42,43)44)28-22-19(25)21(26)29-24(27)30-22;;;;/h2-8,20H,1H3,(H,28,29,30)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47);;;;/q;4*+1/p-4