4-methoxy-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: 4-methoxy-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: 4-methoxy-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]-4-methoxy-2-nitrobenzenesulfonate IUPAC Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate Traditional Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-(phenylcarbamoyl)tetrazol-3-ium-2-yl]-2-nitro-besylate Formula: C22H17N7O13S2 MolecularWeight: 651.53948

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC(=C(C=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[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=C1N2N=C(N=[N+]2C3=CC(=C(C=C3OC)[N+](=O)[O-])S(=O)(=O)O)C(=O)NC4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C22H17N7O13S2/c1-41-17-8-15(28(31)32)19(43(35,36)37)10-13(17)26-24-21(22(30)23-12-6-4-3-5-7-12)25-27(26)14-11-20(44(38,39)40)16(29(33)34)9-18(14)42-2/h3-11H,1-2H3,(H2-,23,30,35,36,37,38,39,40)