(2S)-2-(4-bromophenyl)-3-ethanoyl-5-oxidanylidene-1-(2-piperazin-4-ium-1-ylethyl)-2H-pyrrol-4-olate

Systemtic Name: (2S)-2-(4-bromophenyl)-3-ethanoyl-5-oxidanylidene-1-(2-piperazin-4-ium-1-ylethyl)-2H-pyrrol-4-olate Openeye Name: (2S)-3-acetyl-2-(4-bromophenyl)-5-oxo-1-(2-piperazin-4-ium-1-ylethyl)-2H-pyrrol-4-olate CAS Name: (2S)-3-acetyl-2-(4-bromophenyl)-5-oxo-1-[2-(1-piperazin-4-iumyl)ethyl]-2H-pyrrol-4-olate IUPAC Name: (2S)-3-acetyl-2-(4-bromophenyl)-5-oxo-1-(2-piperazin-4-ium-1-ylethyl)-2H-pyrrol-4-olate Traditional Name: (5S)-4-acetyl-5-(4-bromophenyl)-2-keto-1-(2-piperazin-4-ium-1-ylethyl)-3-pyrrolin-3-olate Formula: C18H22BrN3O3 MolecularWeight: 408.28958

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C1=C(C(=O)N(C1C2=CC=C(C=C2)Br)CCN3CC[NH2+]CC3)[O-]

Isomeric SMILES

CC(=O)C1=C(C(=O)N([C@H]1C2=CC=C(C=C2)Br)CCN3CC[NH2+]CC3)[O-]

InChI

InChI=1S/C18H22BrN3O3/c1-12(23)15-16(13-2-4-14(19)5-3-13)22(18(25)17(15)24)11-10-21-8-6-20-7-9-21/h2-5,16,20,24H,6-11H2,1H3/t16-/m0/s1