N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-yl-ethyl]-3-nitro-benzamide

Systemtic Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-yl-ethyl]-3-nitro-benzamide Openeye Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-yl-ethyl]-3-nitro-benzamide CAS Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-iumyl)ethyl]-3-nitrobenzamide IUPAC Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-3-nitrobenzamide Traditional Name: N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-yl-ethyl]-3-nitro-benzamide Formula: C20H22N3O6+ MolecularWeight: 400.40518

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1C(CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

Isomeric SMILES

C1COCC[NH+]1[C@H](CNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C20H21N3O6/c24-20(15-2-1-3-16(10-15)23(25)26)21-12-17(22-6-8-27-9-7-22)14-4-5-18-19(11-14)29-13-28-18/h1-5,10-11,17H,6-9,12-13H2,(H,21,24)/p+1/t17-/m1/s1