N-[[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide

Systemtic Name: N-[[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide Openeye Name: N-[[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide CAS Name: N-[[(3S)-1-(1,4-dithiepan-6-yl)-3-piperidin-1-iumyl]methyl]-1-phenylmethanesulfonamide IUPAC Name: N-[[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]methyl]-1-phenylmethanesulfonamide Traditional Name: N-[[(3S)-1-(1,4-dithiepan-6-yl)piperidin-1-ium-3-yl]methyl]-1-phenyl-methanesulfonamide Formula: C18H29N2O2S3+ MolecularWeight: 401.63006

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(C[NH+](C1)C2CSCCSC2)CNS(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

C1C[C@@H](C[NH+](C1)C2CSCCSC2)CNS(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C18H28N2O2S3/c21-25(22,15-16-5-2-1-3-6-16)19-11-17-7-4-8-20(12-17)18-13-23-9-10-24-14-18/h1-3,5-6,17-19H,4,7-15H2/p+1/t17-/m1/s1