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

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

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=CC=C1NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CSC1=CC=CC=C1NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O2S/c1-27-19-9-5-4-8-18(19)22-20(25)16-23-14-10-17(11-15-23)21(26)24-12-6-2-3-7-13-24/h4-5,8-9,17H,2-3,6-7,10-16H2,1H3,(H,22,25)/p+1