ethyl (2S)-2-(4-ethoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate

Systemtic Name: ethyl (2S)-2-(4-ethoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate Openeye Name: ethyl (2S)-2-(4-ethoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate CAS Name: (2S)-2-[(4-ethoxyphenyl)thio]-2-methyl-3-[4-[2-(1-piperidin-1-iumyl)ethoxy]phenyl]propanoic acid ethyl ester IUPAC Name: ethyl (2S)-2-(4-ethoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate Traditional Name: (2S)-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]-2-(p-phenetylthio)propionic acid ethyl ester Formula: C27H38NO4S+ MolecularWeight: 472.65992

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)SC(C)(CC2=CC=C(C=C2)OCC[NH+]3CCCCC3)C(=O)OCC

Isomeric SMILES

CCOC1=CC=C(C=C1)S[C@@](C)(CC2=CC=C(C=C2)OCC[NH+]3CCCCC3)C(=O)OCC

InChI

InChI=1S/C27H37NO4S/c1-4-30-23-13-15-25(16-14-23)33-27(3,26(29)31-5-2)21-22-9-11-24(12-10-22)32-20-19-28-17-7-6-8-18-28/h9-16H,4-8,17-21H2,1-3H3/p+1/t27-/m0/s1