methyl 4-[4-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoate

Systemtic Name: methyl 4-[4-[2-(4-bromophenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoate Openeye Name: methyl 4-[4-[2-(4-bromophenyl)-2-oxo-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoate CAS Name: 4-[4-[2-(4-bromophenyl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-nitrobenzoic acid methyl ester IUPAC Name: methyl 4-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-4-ium-1-yl]-3-nitrobenzoate Traditional Name: 4-[4-[2-(4-bromophenyl)-2-keto-ethyl]piperazin-4-ium-1-yl]-3-nitro-benzoic acid methyl ester Formula: C20H21BrN3O5+ MolecularWeight: 463.30184

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC(=O)C3=CC=C(C=C3)Br)[N+](=O)[O-]

InChI

InChI=1S/C20H20BrN3O5/c1-29-20(26)15-4-7-17(18(12-15)24(27)28)23-10-8-22(9-11-23)13-19(25)14-2-5-16(21)6-3-14/h2-7,12H,8-11,13H2,1H3/p+1