methyl 4-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]benzoate

Systemtic Name: methyl 4-[[(3S)-3-(4-methylsulfanylphenyl)carbonylpiperidin-1-ium-1-yl]methyl]benzoate Openeye Name: methyl 4-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]benzoate CAS Name: 4-[[(3S)-3-[[4-(methylthio)phenyl]-oxomethyl]-1-piperidin-1-iumyl]methyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(3S)-3-(4-methylsulfanylbenzoyl)piperidin-1-ium-1-yl]methyl]benzoate Traditional Name: 4-[[(3S)-3-[4-(methylthio)benzoyl]piperidin-1-ium-1-yl]methyl]benzoic acid methyl ester Formula: C22H26NO3S+ MolecularWeight: 384.51174

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C[NH+]2CCCC(C2)C(=O)C3=CC=C(C=C3)SC

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=C(C=C3)SC

InChI

InChI=1S/C22H25NO3S/c1-26-22(25)18-7-5-16(6-8-18)14-23-13-3-4-19(15-23)21(24)17-9-11-20(27-2)12-10-17/h5-12,19H,3-4,13-15H2,1-2H3/p+1/t19-/m0/s1