sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-oxidanyl-piperidin-4-yl]methylsulfanyl]benzoate

Systemtic Name: sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-oxidanyl-piperidin-4-yl]methylsulfanyl]benzoate Openeye Name: sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxy-4-piperidyl]methylsulfanyl]benzoate CAS Name: sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxy-4-piperidinyl]methylthio]benzoate IUPAC Name: sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxypiperidin-4-yl]methylsulfanyl]benzoate Traditional Name: sodium 4-[[1-[2-(4-cyanophenyl)ethyl]-4-hydroxy-4-piperidyl]methylthio]benzoate Formula: C22H23N2NaO3S MolecularWeight: 418.48439

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1(CSC2=CC=C(C=C2)C(=O)[O-])O)CCC3=CC=C(C=C3)C#N.[Na+]

Isomeric SMILES

C1CN(CCC1(CSC2=CC=C(C=C2)C(=O)[O-])O)CCC3=CC=C(C=C3)C#N.[Na+]

InChI

InChI=1S/C22H24N2O3S.Na/c23-15-18-3-1-17(2-4-18)9-12-24-13-10-22(27,11-14-24)16-28-20-7-5-19(6-8-20)21(25)26;/h1-8,27H,9-14,16H2,(H,25,26);/q;+1/p-1