N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanamide

Systemtic Name: N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxidanylidenepiperazin-1-ium-2-yl]ethanamide Openeye Name: N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide CAS Name: N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxo-2-piperazin-1-iumyl]acetamide IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-oxopiperazin-1-ium-2-yl]acetamide Traditional Name: N-(1,3-benzodioxol-5-yl)-2-[(2S)-3-ketopiperazin-1-ium-2-yl]acetamide Formula: C13H16N3O4+ MolecularWeight: 278.28384

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CNC(=O)C([NH2+]1)CC(=O)NC2=CC3=C(C=C2)OCO3

Isomeric SMILES

C1CNC(=O)[C@@H]([NH2+]1)CC(=O)NC2=CC3=C(C=C2)OCO3

InChI

InChI=1S/C13H15N3O4/c17-12(6-9-13(18)15-4-3-14-9)16-8-1-2-10-11(5-8)20-7-19-10/h1-2,5,9,14H,3-4,6-7H2,(H,15,18)(H,16,17)/p+1/t9-/m0/s1