2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(4-methylsulfanylphenyl)ethanamide

Systemtic Name: 2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(4-methylsulfanylphenyl)ethanamide Openeye Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(4-methylsulfanylphenyl)acetamide CAS Name: 2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-N-[4-(methylthio)phenyl]acetamide IUPAC Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(4-methylsulfanylphenyl)acetamide Traditional Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-[4-(methylthio)phenyl]acetamide Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CSC1=CC=C(C=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O2S/c1-27-19-8-6-18(7-9-19)22-20(25)16-23-14-10-17(11-15-23)21(26)24-12-4-2-3-5-13-24/h6-9,17H,2-5,10-16H2,1H3,(H,22,25)/p+1