(1-phenyl-2-pyridin-1-ium-1-yl-ethyl) 4-nitrobenzoate bromide

Systemtic Name: (1-phenyl-2-pyridin-1-ium-1-yl-ethyl) 4-nitrobenzoate bromide Openeye Name: (1-phenyl-2-pyridin-1-ium-1-yl-ethyl) 4-nitrobenzoate bromide CAS Name: 4-nitrobenzoic acid [1-phenyl-2-(1-pyridin-1-iumyl)ethyl] ester bromide IUPAC Name: (1-phenyl-2-pyridin-1-ium-1-ylethyl) 4-nitrobenzoate bromide Traditional Name: 4-nitrobenzoic acid (1-phenyl-2-pyridin-1-ium-1-yl-ethyl) ester bromide Formula: C20H17BrN2O4 MolecularWeight: 429.26398

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)C(C[N+]2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC=C(C=C1)C(C[N+]2=CC=CC=C2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C20H17N2O4.BrH/c23-20(17-9-11-18(12-10-17)22(24)25)26-19(16-7-3-1-4-8-16)15-21-13-5-2-6-14-21;/h1-14,19H,15H2;1H/q+1;/p-1