N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-yl-ethyl]-2,4-dinitro-benzamide

Systemtic Name: N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-yl-ethyl]-2,4-dinitro-benzamide Openeye Name: N-[(2S)-2-morpholin-4-ium-4-yl-2-(2-thienyl)ethyl]-2,4-dinitro-benzamide CAS Name: N-[(2S)-2-(4-morpholin-4-iumyl)-2-thiophen-2-ylethyl]-2,4-dinitrobenzamide IUPAC Name: N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2,4-dinitrobenzamide Traditional Name: N-[(2S)-2-morpholin-4-ium-4-yl-2-(2-thienyl)ethyl]-2,4-dinitro-benzamide Formula: C17H19N4O6S+ MolecularWeight: 407.42096

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1C(CNC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=CC=CS3

Isomeric SMILES

C1COCC[NH+]1[C@@H](CNC(=O)C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C3=CC=CS3

InChI

InChI=1S/C17H18N4O6S/c22-17(13-4-3-12(20(23)24)10-14(13)21(25)26)18-11-15(16-2-1-9-28-16)19-5-7-27-8-6-19/h1-4,9-10,15H,5-8,11H2,(H,18,22)/p+1/t15-/m0/s1