[(3S)-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone

Systemtic Name: [(3S)-1-[(3-ethoxy-4-oxidanyl-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Openeye Name: [(3S)-1-[(3-ethoxy-4-hydroxy-phenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone CAS Name: [(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-piperidin-1-iumyl]-[2-(methylthio)phenyl]methanone IUPAC Name: [(3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidin-1-ium-3-yl]-(2-methylsulfanylphenyl)methanone Traditional Name: [(3S)-1-(3-ethoxy-4-hydroxy-benzyl)piperidin-1-ium-3-yl]-[2-(methylthio)phenyl]methanone Formula: C22H28NO3S+ MolecularWeight: 386.52762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C(C=CC(=C1)C[NH+]2CCCC(C2)C(=O)C3=CC=CC=C3SC)O

Isomeric SMILES

CCOC1=C(C=CC(=C1)C[NH+]2CCC[C@@H](C2)C(=O)C3=CC=CC=C3SC)O

InChI

InChI=1S/C22H27NO3S/c1-3-26-20-13-16(10-11-19(20)24)14-23-12-6-7-17(15-23)22(25)18-8-4-5-9-21(18)27-2/h4-5,8-11,13,17,24H,3,6-7,12,14-15H2,1-2H3/p+1/t17-/m0/s1