4-tert-butyl-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-yl-ethyl]-3-nitro-benzamide

Systemtic Name: 4-tert-butyl-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-yl-ethyl]-3-nitro-benzamide Openeye Name: 4-tert-butyl-N-[(2S)-2-morpholin-4-ium-4-yl-2-(2-thienyl)ethyl]-3-nitro-benzamide CAS Name: 4-tert-butyl-N-[(2S)-2-(4-morpholin-4-iumyl)-2-thiophen-2-ylethyl]-3-nitrobenzamide IUPAC Name: 4-tert-butyl-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-3-nitrobenzamide Traditional Name: 4-tert-butyl-N-[(2S)-2-morpholin-4-ium-4-yl-2-(2-thienyl)ethyl]-3-nitro-benzamide Formula: C21H28N3O4S+ MolecularWeight: 418.52972

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=C(C=C(C=C1)C(=O)NCC(C2=CC=CS2)[NH+]3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)C1=C(C=C(C=C1)C(=O)NC[C@@H](C2=CC=CS2)[NH+]3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H27N3O4S/c1-21(2,3)16-7-6-15(13-17(16)24(26)27)20(25)22-14-18(19-5-4-12-29-19)23-8-10-28-11-9-23/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,22,25)/p+1/t18-/m0/s1