ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carboxylate bromide

Systemtic Name: ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydro-1,2,3,4-tetrazol-3-ium-5-carboxylate bromide Openeye Name: ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylate bromide CAS Name: 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylic acid ethyl ester bromide IUPAC Name: ethyl 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylate bromide Traditional Name: 2,3-bis(3-nitrophenyl)-1,3-dihydrotetrazol-3-ium-5-carboxylic acid ethyl ester bromide Formula: C16H15BrN6O6 MolecularWeight: 467.2309

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=N[NH+](N(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

CCOC(=O)C1=N[NH+](N(N1)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC=CC(=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C16H14N6O6.BrH/c1-2-28-16(23)15-17-19(11-5-3-7-13(9-11)21(24)25)20(18-15)12-6-4-8-14(10-12)22(26)27;/h3-10H,2H2,1H3,(H,17,18);1H