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

Systemtic Name: (3S)-1-[1-(2-methylsulfanylethanoyl)piperidin-4-yl]-N-phenethyl-piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-[1-(2-methylsulfanylacetyl)-4-piperidyl]-N-phenethyl-piperidin-1-ium-3-carboxamide CAS Name: (3S)-1-[1-[2-(methylthio)-1-oxoethyl]-4-piperidinyl]-N-phenethyl-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-[1-(2-methylsulfanylacetyl)piperidin-4-yl]-N-phenethylpiperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-[1-[2-(methylthio)acetyl]-4-piperidyl]-N-phenethyl-piperidin-1-ium-3-carboxamide Formula: C22H34N3O2S+ MolecularWeight: 404.58926

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Descriptors Computed from Structure

Canonical SMILES:

CSCC(=O)N1CCC(CC1)[NH+]2CCCC(C2)C(=O)NCCC3=CC=CC=C3

Isomeric SMILES

CSCC(=O)N1CCC(CC1)[NH+]2CCC[C@@H](C2)C(=O)NCCC3=CC=CC=C3

InChI

InChI=1S/C22H33N3O2S/c1-28-17-21(26)24-14-10-20(11-15-24)25-13-5-8-19(16-25)22(27)23-12-9-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)/p+1/t19-/m0/s1