sodium 4-chloranyl-5-[3-(2-chloranyl-4-nitro-5-sulfonato-phenyl)-5-(phenylcarbamoyl)-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate

Systemtic Name: sodium 4-chloranyl-5-[3-(2-chloranyl-4-nitro-5-sulfonato-phenyl)-5-(phenylcarbamoyl)-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate Openeye Name: sodium 4-chloro-5-[3-(2-chloro-4-nitro-5-sulfonato-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate CAS Name: sodium 5-[5-[anilino(oxo)methyl]-3-(2-chloro-4-nitro-5-sulfonatophenyl)-2-tetrazol-3-iumyl]-4-chloro-2-nitrobenzenesulfonate IUPAC Name: sodium 4-chloro-5-[3-(2-chloro-4-nitro-5-sulfonatophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate Traditional Name: sodium 4-chloro-5-[3-(2-chloro-4-nitro-5-sulfonato-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-besylate Formula: C20H10Cl2N7NaO11S2 MolecularWeight: 682.35947

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)NC(=O)C2=NN([N+](=N2)C3=CC(=C(C=C3Cl)[N+](=O)[O-])S(=O)(=O)[O-])C4=CC(=C(C=C4Cl)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]

Isomeric SMILES

C1=CC=C(C=C1)NC(=O)C2=NN([N+](=N2)C3=CC(=C(C=C3Cl)[N+](=O)[O-])S(=O)(=O)[O-])C4=CC(=C(C=C4Cl)[N+](=O)[O-])S(=O)(=O)[O-].[Na+]

InChI

InChI=1S/C20H11Cl2N7O11S2.Na/c21-11-6-15(28(31)32)17(41(35,36)37)8-13(11)26-24-19(20(30)23-10-4-2-1-3-5-10)25-27(26)14-9-18(42(38,39)40)16(29(33)34)7-12(14)22;/h1-9H,(H2-,23,30,35,36,37,38,39,40);/q;+1/p-1