4-methylsulfanyl-3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

Systemtic Name: 4-methylsulfanyl-3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Openeye Name: 4-methylsulfanyl-3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide CAS Name: 4-(methylthio)-3-nitro-N-[[4-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]benzamide IUPAC Name: 4-methylsulfanyl-3-nitro-N-[[4-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Traditional Name: 4-(methylthio)-3-nitro-N-[4-(pyrrolidin-1-ium-1-ylmethyl)benzyl]benzamide Formula: C20H24N3O3S+ MolecularWeight: 386.48786

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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+]3CCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)NCC2=CC=C(C=C2)C[NH+]3CCCC3)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O3S/c1-27-19-9-8-17(12-18(19)23(25)26)20(24)21-13-15-4-6-16(7-5-15)14-22-10-2-3-11-22/h4-9,12H,2-3,10-11,13-14H2,1H3,(H,21,24)/p+1