1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonato-phenyl)ethynyl]benzenesulfonate

Systemtic Name: 1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonato-phenyl)ethynyl]benzenesulfonate Openeye Name: 1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonato-phenyl)ethynyl]benzenesulfonate CAS Name: 1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethynyl]benzenesulfonate IUPAC Name: 1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonatophenyl)ethynyl]benzenesulfonate Traditional Name: 1-methylpyridin-1-ium; 5-nitro-2-[2-(4-nitro-2-sulfonato-phenyl)ethynyl]besylate Formula: C26H22N4O10S2 MolecularWeight: 614.60368

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CC=CC=C1.C[N+]1=CC=CC=C1.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C#CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-]

Isomeric SMILES

C[N+]1=CC=CC=C1.C[N+]1=CC=CC=C1.C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C#CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-]

InChI

InChI=1S/C14H8N2O10S2.2C6H8N/c17-15(18)11-5-3-9(13(7-11)27(21,22)23)1-2-10-4-6-12(16(19)20)8-14(10)28(24,25)26;2*1-7-5-3-2-4-6-7/h3-8H,(H,21,22,23)(H,24,25,26);2*2-6H,1H3/q;2*+1/p-2