(2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(2-nitrophenyl)propanamide

Systemtic Name: (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(2-nitrophenyl)propanamide Openeye Name: (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(2-nitrophenyl)propanamide CAS Name: (2S)-2-[4-[(4-cyanophenyl)methyl]-1-piperazin-1-iumyl]-N-(2-nitrophenyl)propanamide IUPAC Name: (2S)-2-[4-[(4-cyanophenyl)methyl]piperazin-1-ium-1-yl]-N-(2-nitrophenyl)propanamide Traditional Name: (2S)-2-[4-(4-cyanobenzyl)piperazin-1-ium-1-yl]-N-(2-nitrophenyl)propionamide Formula: C21H24N5O3+ MolecularWeight: 394.44696

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCN(CC2)CC3=CC=C(C=C3)C#N

Isomeric SMILES

C[C@@H](C(=O)NC1=CC=CC=C1[N+](=O)[O-])[NH+]2CCN(CC2)CC3=CC=C(C=C3)C#N

InChI

InChI=1S/C21H23N5O3/c1-16(21(27)23-19-4-2-3-5-20(19)26(28)29)25-12-10-24(11-13-25)15-18-8-6-17(14-22)7-9-18/h2-9,16H,10-13,15H2,1H3,(H,23,27)/p+1/t16-/m0/s1