1-[1-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]pyridin-1-ium-3-yl]ethyl 4-chloranyl-3-nitro-benzoate bromide

Systemtic Name: 1-[1-[2-(4-nitrophenyl)-2-oxidanylidene-ethyl]pyridin-1-ium-3-yl]ethyl 4-chloranyl-3-nitro-benzoate bromide Openeye Name: 1-[1-[2-(4-nitrophenyl)-2-oxo-ethyl]pyridin-1-ium-3-yl]ethyl 4-chloro-3-nitro-benzoate bromide CAS Name: 4-chloro-3-nitrobenzoic acid 1-[1-[2-(4-nitrophenyl)-2-oxoethyl]-3-pyridin-1-iumyl]ethyl ester bromide IUPAC Name: 1-[1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium-3-yl]ethyl 4-chloro-3-nitrobenzoate bromide Traditional Name: 4-chloro-3-nitro-benzoic acid 1-[1-[2-keto-2-(4-nitrophenyl)ethyl]pyridin-1-ium-3-yl]ethyl ester bromide Formula: C22H17BrClN3O7 MolecularWeight: 550.74328

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H17ClN3O7.BrH/c1-14(33-22(28)16-6-9-19(23)20(11-16)26(31)32)17-3-2-10-24(12-17)13-21(27)15-4-7-18(8-5-15)25(29)30;/h2-12,14H,13H2,1H3;1H/q+1;/p-1