(2S)-N-[4-bromanyl-2-(phenylcarbonyl)phenyl]-2-piperazin-4-ium-1-yl-propanamide

Systemtic Name: (2S)-N-[4-bromanyl-2-(phenylcarbonyl)phenyl]-2-piperazin-4-ium-1-yl-propanamide Openeye Name: (2S)-N-(2-benzoyl-4-bromo-phenyl)-2-piperazin-4-ium-1-yl-propanamide CAS Name: (2S)-N-(2-benzoyl-4-bromophenyl)-2-(1-piperazin-4-iumyl)propanamide IUPAC Name: (2S)-N-(2-benzoyl-4-bromophenyl)-2-piperazin-4-ium-1-ylpropanamide Traditional Name: (2S)-N-(2-benzoyl-4-bromo-phenyl)-2-piperazin-4-ium-1-yl-propionamide Formula: C20H23BrN3O2+ MolecularWeight: 417.31952

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=C(C=C(C=C1)Br)C(=O)C2=CC=CC=C2)N3CC[NH2+]CC3

Isomeric SMILES

C[C@@H](C(=O)NC1=C(C=C(C=C1)Br)C(=O)C2=CC=CC=C2)N3CC[NH2+]CC3

InChI

InChI=1S/C20H22BrN3O2/c1-14(24-11-9-22-10-12-24)20(26)23-18-8-7-16(21)13-17(18)19(25)15-5-3-2-4-6-15/h2-8,13-14,22H,9-12H2,1H3,(H,23,26)/p+1/t14-/m0/s1