(2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitro-phenyl)propanamide

Systemtic Name: (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitro-phenyl)propanamide Openeye Name: (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitro-phenyl)propanamide CAS Name: (2S)-2-[4-(2,3-dimethylphenyl)-1-piperazin-1-iumyl]-N-(4-methoxy-2-nitrophenyl)propanamide IUPAC Name: (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide Traditional Name: (2S)-2-[4-(2,3-dimethylphenyl)piperazin-1-ium-1-yl]-N-(4-methoxy-2-nitro-phenyl)propionamide Formula: C22H29N4O4+ MolecularWeight: 413.49006

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)N2CC[NH+](CC2)C(C)C(=O)NC3=C(C=C(C=C3)OC)[N+](=O)[O-])C

Isomeric SMILES

CC1=C(C(=CC=C1)N2CC[NH+](CC2)[C@@H](C)C(=O)NC3=C(C=C(C=C3)OC)[N+](=O)[O-])C

InChI

InChI=1S/C22H28N4O4/c1-15-6-5-7-20(16(15)2)25-12-10-24(11-13-25)17(3)22(27)23-19-9-8-18(30-4)14-21(19)26(28)29/h5-9,14,17H,10-13H2,1-4H3,(H,23,27)/p+1/t17-/m0/s1