(2S)-N-(2-methoxy-5-nitro-phenyl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]propanamide

Systemtic Name: (2S)-N-(2-methoxy-5-nitro-phenyl)-2-[4-(phenylmethyl)piperazin-1-ium-1-yl]propanamide Openeye Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-nitro-phenyl)propanamide CAS Name: (2S)-N-(2-methoxy-5-nitrophenyl)-2-[4-(phenylmethyl)-1-piperazin-1-iumyl]propanamide IUPAC Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide Traditional Name: (2S)-2-(4-benzylpiperazin-1-ium-1-yl)-N-(2-methoxy-5-nitro-phenyl)propionamide Formula: C21H27N4O4+ MolecularWeight: 399.46348

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4/c1-16(21(26)22-19-14-18(25(27)28)8-9-20(19)29-2)24-12-10-23(11-13-24)15-17-6-4-3-5-7-17/h3-9,14,16H,10-13,15H2,1-2H3,(H,22,26)/p+1/t16-/m0/s1