5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate

Systemtic Name: 5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate Openeye Name: 5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate CAS Name: 5-[5-[anilino(oxo)methyl]-3-(2-methoxy-4-nitro-5-sulfophenyl)-2-tetrazol-3-iumyl]-2-nitrobenzenesulfonate IUPAC Name: 5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate Traditional Name: 5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-besylate Formula: C21H15N7O12S2 MolecularWeight: 621.5135

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1[N+]2=NC(=NN2C3=CC(=C(C=C3)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]

Isomeric SMILES

COC1=CC(=C(C=C1[N+]2=NC(=NN2C3=CC(=C(C=C3)[N+](=O)[O-])S(=O)(=O)[O-])C(=O)NC4=CC=CC=C4)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C21H15N7O12S2/c1-40-17-10-16(28(32)33)19(42(37,38)39)11-15(17)26-24-20(21(29)22-12-5-3-2-4-6-12)23-25(26)13-7-8-14(27(30)31)18(9-13)41(34,35)36/h2-11H,1H3,(H2-,22,29,34,35,36,37,38,39)