2-[4-(diphenylmethyl)sulfanyl-1-ethyl-piperidin-1-ium-1-yl]butanoate

Systemtic Name: 2-[4-(diphenylmethyl)sulfanyl-1-ethyl-piperidin-1-ium-1-yl]butanoate Openeye Name: 2-(4-benzhydrylsulfanyl-1-ethyl-piperidin-1-ium-1-yl)butanoate CAS Name: 2-[4-[(diphenylmethyl)thio]-1-ethyl-1-piperidin-1-iumyl]butanoate IUPAC Name: 2-(4-benzhydrylsulfanyl-1-ethylpiperidin-1-ium-1-yl)butanoate Traditional Name: 2-[4-(benzhydrylthio)-1-ethyl-piperidin-1-ium-1-yl]butyrate Formula: C24H31NO2S MolecularWeight: 397.57344

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)[O-])[N+]1(CCC(CC1)SC(C2=CC=CC=C2)C3=CC=CC=C3)CC

Isomeric SMILES

CCC(C(=O)[O-])[N+]1(CCC(CC1)SC(C2=CC=CC=C2)C3=CC=CC=C3)CC

InChI

InChI=1S/C24H31NO2S/c1-3-22(24(26)27)25(4-2)17-15-21(16-18-25)28-23(19-11-7-5-8-12-19)20-13-9-6-10-14-20/h5-14,21-23H,3-4,15-18H2,1-2H3