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

Systemtic Name: (3S)-N-(3-methylsulfanylpropyl)-1-[1-(phenylmethyl)piperidin-1-ium-4-yl]piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-(1-benzylpiperidin-1-ium-4-yl)-N-(3-methylsulfanylpropyl)piperidin-1-ium-3-carboxamide CAS Name: (3S)-N-[3-(methylthio)propyl]-1-[1-(phenylmethyl)-4-piperidin-1-iumyl]-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-1-(1-benzylpiperidin-1-ium-4-yl)-N-(3-methylsulfanylpropyl)piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-(1-benzylpiperidin-1-ium-4-yl)-N-[3-(methylthio)propyl]piperidin-1-ium-3-carboxamide Formula: C22H37N3OS+2 MolecularWeight: 391.61368

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Descriptors Computed from Structure

Canonical SMILES:

CSCCCNC(=O)C1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

Isomeric SMILES

CSCCCNC(=O)[C@H]1CCC[NH+](C1)C2CC[NH+](CC2)CC3=CC=CC=C3

InChI

InChI=1S/C22H35N3OS/c1-27-16-6-12-23-22(26)20-9-5-13-25(18-20)21-10-14-24(15-11-21)17-19-7-3-2-4-8-19/h2-4,7-8,20-21H,5-6,9-18H2,1H3,(H,23,26)/p+2/t20-/m0/s1