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

Systemtic Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-phenyl-1,2,3,4-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate; sodium Openeye Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-phenyl-tetrazol-3-ium-2-yl]-2-nitro-benzenesulfonate; sodium CAS Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyl-2-tetrazol-3-iumyl]-2-nitrobenzenesulfonate; sodium IUPAC Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfophenyl)-5-phenyltetrazol-3-ium-2-yl]-2-nitrobenzenesulfonate; sodium Traditional Name: 4-methoxy-5-[3-(2-methoxy-4-nitro-5-sulfo-phenyl)-5-phenyl-tetrazol-3-ium-2-yl]-2-nitro-besylate; sodium Formula: C21H16N6NaO12S2 MolecularWeight: 631.50451

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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)C4=CC=CC=C4)S(=O)(=O)[O-])[N+](=O)[O-].[Na]

Isomeric SMILES

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

InChI

InChI=1S/C21H16N6O12S2.Na/c1-38-17-8-15(26(28)29)19(40(32,33)34)10-13(17)24-22-21(12-6-4-3-5-7-12)23-25(24)14-11-20(41(35,36)37)16(27(30)31)9-18(14)39-2;/h3-11H,1-2H3,(H-,32,33,34,35,36,37);