2-[4-[(2S)-3-(3-nitrophenoxy)-2-oxidanyl-propyl]piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide

Systemtic Name: 2-[4-[(2S)-3-(3-nitrophenoxy)-2-oxidanyl-propyl]piperazin-1-ium-1-yl]-N-(phenylmethyl)ethanamide Openeye Name: N-benzyl-2-[4-[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]piperazin-1-ium-1-yl]acetamide CAS Name: 2-[4-[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]-1-piperazin-1-iumyl]-N-(phenylmethyl)acetamide IUPAC Name: N-benzyl-2-[4-[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]piperazin-1-ium-1-yl]acetamide Traditional Name: N-benzyl-2-[4-[(2S)-2-hydroxy-3-(3-nitrophenoxy)propyl]piperazin-1-ium-1-yl]acetamide Formula: C22H29N4O5+ MolecularWeight: 429.48946

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)NCC2=CC=CC=C2)CC(COC3=CC=CC(=C3)[N+](=O)[O-])O

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)NCC2=CC=CC=C2)C[C@@H](COC3=CC=CC(=C3)[N+](=O)[O-])O

InChI

InChI=1S/C22H28N4O5/c27-20(17-31-21-8-4-7-19(13-21)26(29)30)15-24-9-11-25(12-10-24)16-22(28)23-14-18-5-2-1-3-6-18/h1-8,13,20,27H,9-12,14-17H2,(H,23,28)/p+1/t20-/m0/s1