(phenylmethyl) N-[(2S)-1-methylsulfanyl-1-piperidin-1-ium-1-ylidene-propan-2-yl]carbamate iodide

Systemtic Name: (phenylmethyl) N-[(2S)-1-methylsulfanyl-1-piperidin-1-ium-1-ylidene-propan-2-yl]carbamate iodide Openeye Name: benzyl N-[(1S)-1-methyl-2-methylsulfanyl-2-piperidin-1-ium-1-ylidene-ethyl]carbamate iodide CAS Name: N-[(2S)-1-(methylthio)-1-(1-piperidin-1-iumylidene)propan-2-yl]carbamic acid (phenylmethyl) ester iodide IUPAC Name: benzyl N-[(2S)-1-methylsulfanyl-1-piperidin-1-ium-1-ylidenepropan-2-yl]carbamate iodide Traditional Name: N-[(1S)-1-methyl-2-(methylthio)-2-piperidin-1-ium-1-ylidene-ethyl]carbamic acid benzyl ester iodide Formula: C17H25IN2O2S MolecularWeight: 448.36207

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=[N+]1CCCCC1)SC)NC(=O)OCC2=CC=CC=C2.[I-]

Isomeric SMILES

C[C@@H](C(=[N+]1CCCCC1)SC)NC(=O)OCC2=CC=CC=C2.[I-]

InChI

InChI=1S/C17H24N2O2S.HI/c1-14(16(22-2)19-11-7-4-8-12-19)18-17(20)21-13-15-9-5-3-6-10-15;/h3,5-6,9-10,14H,4,7-8,11-13H2,1-2H3;1H/t14-;/m0./s1