methyl 2-[(2S)-1-[2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate

Systemtic Name: methyl 2-[(2S)-1-[2-[(3-bromophenyl)amino]-2-oxidanylidene-ethyl]-3-oxidanylidene-piperazin-1-ium-2-yl]ethanoate Openeye Name: methyl 2-[(2S)-1-[2-(3-bromoanilino)-2-oxo-ethyl]-3-oxo-piperazin-1-ium-2-yl]acetate CAS Name: 2-[(2S)-1-[2-(3-bromoanilino)-2-oxoethyl]-3-oxo-2-piperazin-1-iumyl]acetic acid methyl ester IUPAC Name: methyl 2-[(2S)-1-[2-(3-bromoanilino)-2-oxoethyl]-3-oxopiperazin-1-ium-2-yl]acetate Traditional Name: 2-[(2S)-1-[2-(3-bromoanilino)-2-keto-ethyl]-3-keto-piperazin-1-ium-2-yl]acetic acid methyl ester Formula: C15H19BrN3O4+ MolecularWeight: 385.23306

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CC1C(=O)NCC[NH+]1CC(=O)NC2=CC(=CC=C2)Br

Isomeric SMILES

COC(=O)C[C@H]1C(=O)NCC[NH+]1CC(=O)NC2=CC(=CC=C2)Br

InChI

InChI=1S/C15H18BrN3O4/c1-23-14(21)8-12-15(22)17-5-6-19(12)9-13(20)18-11-4-2-3-10(16)7-11/h2-4,7,12H,5-6,8-9H2,1H3,(H,17,22)(H,18,20)/p+1/t12-/m0/s1