4-methylsulfanyl-3-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

Systemtic Name: 4-methylsulfanyl-3-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Openeye Name: 4-methylsulfanyl-3-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide CAS Name: 4-(methylthio)-3-nitro-N-[[2-(1-piperidin-1-iumylmethyl)phenyl]methyl]benzamide IUPAC Name: 4-methylsulfanyl-3-nitro-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Traditional Name: 4-(methylthio)-3-nitro-N-[2-(piperidin-1-ium-1-ylmethyl)benzyl]benzamide Formula: C21H26N3O3S+ MolecularWeight: 400.51444

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2C[NH+]3CCCCC3)[N+](=O)[O-]

Isomeric SMILES

CSC1=C(C=C(C=C1)C(=O)NCC2=CC=CC=C2C[NH+]3CCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O3S/c1-28-20-10-9-16(13-19(20)24(26)27)21(25)22-14-17-7-3-4-8-18(17)15-23-11-5-2-6-12-23/h3-4,7-10,13H,2,5-6,11-12,14-15H2,1H3,(H,22,25)/p+1