(3S)-1-[1-(2-methylsulfanylethanoyl)piperidin-4-yl]-N-(phenylmethyl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-1-[1-(2-methylsulfanylethanoyl)piperidin-4-yl]-N-(phenylmethyl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-N-benzyl-1-[1-(2-methylsulfanylacetyl)-4-piperidyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[1-[2-(methylthio)-1-oxoethyl]-4-piperidinyl]-N-(phenylmethyl)-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-benzyl-1-[1-(2-methylsulfanylacetyl)piperidin-4-yl]piperidin-1-ium-3-carboxamide Traditional Name: (3S)-N-benzyl-1-[1-[2-(methylthio)acetyl]-4-piperidyl]piperidin-1-ium-3-carboxamide Formula: C21H32N3O2S+ MolecularWeight: 390.56268

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(=O)N1CCC(CC1)[NH+]2CCCC(C2)C(=O)NCC3=CC=CC=C3

Isomeric SMILES

CSCC(=O)N1CCC(CC1)[NH+]2CCC[C@@H](C2)C(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C21H31N3O2S/c1-27-16-20(25)23-12-9-19(10-13-23)24-11-5-8-18(15-24)21(26)22-14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-16H2,1H3,(H,22,26)/p+1/t18-/m0/s1