(3S)-N-[(4-methylsulfanylphenyl)methyl]-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carboxamide

Systemtic Name: (3S)-N-[(4-methylsulfanylphenyl)methyl]-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carboxamide Openeye Name: (3S)-1-(1-isopropylpiperidin-1-ium-4-yl)-N-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-3-carboxamide CAS Name: (3S)-N-[[4-(methylthio)phenyl]methyl]-1-(1-propan-2-yl-4-piperidin-1-iumyl)-3-piperidin-1-iumcarboxamide IUPAC Name: (3S)-N-[(4-methylsulfanylphenyl)methyl]-1-(1-propan-2-ylpiperidin-1-ium-4-yl)piperidin-1-ium-3-carboxamide Traditional Name: (3S)-1-(1-isopropylpiperidin-1-ium-4-yl)-N-[4-(methylthio)benzyl]piperidin-1-ium-3-carboxamide Formula: C22H37N3OS+2 MolecularWeight: 391.61368

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)[NH+]1CCC(CC1)[NH+]2CCCC(C2)C(=O)NCC3=CC=C(C=C3)SC

Isomeric SMILES

CC(C)[NH+]1CCC(CC1)[NH+]2CCC[C@@H](C2)C(=O)NCC3=CC=C(C=C3)SC

InChI

InChI=1S/C22H35N3OS/c1-17(2)24-13-10-20(11-14-24)25-12-4-5-19(16-25)22(26)23-15-18-6-8-21(27-3)9-7-18/h6-9,17,19-20H,4-5,10-16H2,1-3H3,(H,23,26)/p+2/t19-/m0/s1