(5S)-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-[2-(phenylsulfonyl)ethyl]azepan-2-one

Systemtic Name: (5S)-5-[(3S)-3-methylpiperidin-1-ium-1-yl]-1-[2-(phenylsulfonyl)ethyl]azepan-2-one Openeye Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-methylpiperidin-1-ium-1-yl]azepan-2-one CAS Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-methyl-1-piperidin-1-iumyl]-2-azepanone IUPAC Name: (5S)-1-[2-(benzenesulfonyl)ethyl]-5-[(3S)-3-methylpiperidin-1-ium-1-yl]azepan-2-one Traditional Name: (5S)-1-(2-besylethyl)-5-[(3S)-3-methylpiperidin-1-ium-1-yl]azepan-2-one Formula: C20H31N2O3S+ MolecularWeight: 379.53674

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC[NH+](C1)C2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

C[C@H]1CCC[NH+](C1)[C@H]2CCC(=O)N(CC2)CCS(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C20H30N2O3S/c1-17-6-5-12-22(16-17)18-9-10-20(23)21(13-11-18)14-15-26(24,25)19-7-3-2-4-8-19/h2-4,7-8,17-18H,5-6,9-16H2,1H3/p+1/t17-,18-/m0/s1