disodium 2,5-bis(chloranyl)-4-[4-[[5-(2-chloranylethanoylamino)-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate

Systemtic Name: disodium 2,5-bis(chloranyl)-4-[4-[[5-(2-chloranylethanoylamino)-2-sulfonato-phenyl]diazenyl]-3-methyl-5-oxidanylidene-4H-pyrazol-1-yl]benzenesulfonate Openeye Name: disodium 2,5-dichloro-4-[4-[5-[(2-chloroacetyl)amino]-2-sulfonato-phenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate CAS Name: disodium 2,5-dichloro-4-[4-[5-[(2-chloro-1-oxoethyl)amino]-2-sulfonatophenyl]azo-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate IUPAC Name: disodium 2,5-dichloro-4-[4-[[5-[(2-chloroacetyl)amino]-2-sulfonatophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonate Traditional Name: disodium 2,5-dichloro-4-[4-[5-[(2-chloroacetyl)amino]-2-sulfonato-phenyl]azo-5-keto-3-methyl-2-pyrazolin-1-yl]besylate Formula: C18H12Cl3N5Na2O8S2 MolecularWeight: 642.78512

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC(=O)CCl)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]

Isomeric SMILES

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC(=O)CCl)S(=O)(=O)[O-])C3=CC(=C(C=C3Cl)S(=O)(=O)[O-])Cl.[Na+].[Na+]

InChI

InChI=1S/C18H14Cl3N5O8S2.2Na/c1-8-17(18(28)26(25-8)13-5-11(21)15(6-10(13)20)36(32,33)34)24-23-12-4-9(22-16(27)7-19)2-3-14(12)35(29,30)31;;/h2-6,17H,7H2,1H3,(H,22,27)(H,29,30,31)(H,32,33,34);;/q;2*+1/p-2