4-methylsulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-nitro-benzamide

Systemtic Name: 4-methylsulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-nitro-benzamide Openeye Name: 4-methylsulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-nitro-benzamide CAS Name: 4-(methylthio)-N-[[4-(4-morpholin-4-iumylmethyl)phenyl]methyl]-3-nitrobenzamide IUPAC Name: 4-methylsulfanyl-N-[[4-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]-3-nitrobenzamide Traditional Name: 4-(methylthio)-N-[4-(morpholin-4-ium-4-ylmethyl)benzyl]-3-nitro-benzamide Formula: C20H24N3O4S+ MolecularWeight: 402.48726

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)C[NH+]3CCOCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)C[NH+]3CCOCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O4S/c1-28-19-7-6-17(12-18(19)23(25)26)20(24)21-13-15-2-4-16(5-3-15)14-22-8-10-27-11-9-22/h2-7,12H,8-11,13-14H2,1H3,(H,21,24)/p+1