(2S)-N-(4-bromophenyl)-2-(4-cyclopropylcarbonylpiperazin-1-ium-1-yl)propanamide

Systemtic Name: (2S)-N-(4-bromophenyl)-2-(4-cyclopropylcarbonylpiperazin-1-ium-1-yl)propanamide Openeye Name: (2S)-N-(4-bromophenyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]propanamide CAS Name: (2S)-N-(4-bromophenyl)-2-[4-[cyclopropyl(oxo)methyl]-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-N-(4-bromophenyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]propanamide Traditional Name: (2S)-N-(4-bromophenyl)-2-[4-(cyclopropanecarbonyl)piperazin-1-ium-1-yl]propionamide Formula: C17H23BrN3O2+ MolecularWeight: 381.28742

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=C(C=C1)Br)[NH+]2CCN(CC2)C(=O)C3CC3

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=C(C=C1)Br)[NH+]2CCN(CC2)C(=O)C3CC3

InChI

InChI=1S/C17H22BrN3O2/c1-12(16(22)19-15-6-4-14(18)5-7-15)20-8-10-21(11-9-20)17(23)13-2-3-13/h4-7,12-13H,2-3,8-11H2,1H3,(H,19,22)/p+1/t12-/m0/s1