2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide

Systemtic Name: 2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide Openeye Name: 2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide CAS Name: 2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide IUPAC Name: 2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide Traditional Name: 2-(4-methoxyphenyl)-6-(4-nitrophenyl)-4-phenyl-3H-1,2,4,5-tetrazin-2-ium bromide Formula: C21H18BrN5O3 MolecularWeight: 468.30332

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)[N+]2=NC(=NN(C2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-].[Br-]

Isomeric SMILES

COC1=CC=C(C=C1)[N+]2=NC(=NN(C2)C3=CC=CC=C3)C4=CC=C(C=C4)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C21H18N5O3.BrH/c1-29-20-13-11-18(12-14-20)25-15-24(17-5-3-2-4-6-17)22-21(23-25)16-7-9-19(10-8-16)26(27)28;/h2-14H,15H2,1H3;1H/q+1;/p-1