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

Systemtic Name: 2-[4-(diphenylmethyl)sulfanyl-1-ethyl-piperidin-1-ium-1-yl]propanoate hydrochloride Openeye Name: 2-(4-benzhydrylsulfanyl-1-ethyl-piperidin-1-ium-1-yl)propanoate hydrochloride CAS Name: 2-[4-[(diphenylmethyl)thio]-1-ethyl-1-piperidin-1-iumyl]propanoate hydrochloride IUPAC Name: 2-(4-benzhydrylsulfanyl-1-ethylpiperidin-1-ium-1-yl)propanoate hydrochloride Traditional Name: 2-[4-(benzhydrylthio)-1-ethyl-piperidin-1-ium-1-yl]propionate hydrochloride Formula: C23H30ClNO2S MolecularWeight: 420.0078

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H29NO2S.ClH/c1-3-24(18(2)23(25)26)16-14-21(15-17-24)27-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,18,21-22H,3,14-17H2,1-2H3;1H