4-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethanoyl]benzenecarbonitrile bromide

Systemtic Name: 4-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]ethanoyl]benzenecarbonitrile bromide Openeye Name: 4-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]benzonitrile bromide CAS Name: 4-[2-[4-[(4-nitrophenyl)methyl]-1-pyridin-1-iumyl]-1-oxoethyl]benzonitrile bromide IUPAC Name: 4-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]benzonitrile bromide Traditional Name: 4-[2-[4-(4-nitrobenzyl)pyridin-1-ium-1-yl]acetyl]benzonitrile bromide Formula: C21H16BrN3O3 MolecularWeight: 438.27404

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC2=CC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)C#N)[N+](=O)[O-].[Br-]

Isomeric SMILES

C1=CC(=CC=C1CC2=CC=[N+](C=C2)CC(=O)C3=CC=C(C=C3)C#N)[N+](=O)[O-].[Br-]

InChI

InChI=1S/C21H16N3O3.BrH/c22-14-18-1-5-19(6-2-18)21(25)15-23-11-9-17(10-12-23)13-16-3-7-20(8-4-16)24(26)27;/h1-12H,13,15H2;1H/q+1;/p-1