2-[(4-cyanophenyl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide

Systemtic Name: 2-[(4-cyanophenyl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Openeye Name: 2-[(4-cyanophenyl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide CAS Name: 2-[(4-cyanophenyl)methylthio]-N-[[2-(1-pyrrolidin-1-iumylmethyl)phenyl]methyl]benzamide IUPAC Name: 2-[(4-cyanophenyl)methylsulfanyl]-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide Traditional Name: 2-[(4-cyanobenzyl)thio]-N-[2-(pyrrolidin-1-ium-1-ylmethyl)benzyl]benzamide Formula: C27H28N3OS+ MolecularWeight: 442.59572

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Descriptors Computed from Structure

Canonical SMILES:

C1CC[NH+](C1)CC2=CC=CC=C2CNC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

Isomeric SMILES

C1CC[NH+](C1)CC2=CC=CC=C2CNC(=O)C3=CC=CC=C3SCC4=CC=C(C=C4)C#N

InChI

InChI=1S/C27H27N3OS/c28-17-21-11-13-22(14-12-21)20-32-26-10-4-3-9-25(26)27(31)29-18-23-7-1-2-8-24(23)19-30-15-5-6-16-30/h1-4,7-14H,5-6,15-16,18-20H2,(H,29,31)/p+1