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

Systemtic Name: ethyl (2R)-2-(4-butoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate Openeye Name: ethyl (2R)-2-(4-butoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate CAS Name: (2R)-2-[(4-butoxyphenyl)thio]-2-methyl-3-[4-[2-(1-piperidin-1-iumyl)ethoxy]phenyl]propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-(4-butoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate Traditional Name: (2R)-2-[(4-butoxyphenyl)thio]-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propionic acid ethyl ester Formula: C29H42NO4S+ MolecularWeight: 500.71308

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)SC(C)(CC2=CC=C(C=C2)OCC[NH+]3CCCCC3)C(=O)OCC

Isomeric SMILES

CCCCOC1=CC=C(C=C1)S[C@](C)(CC2=CC=C(C=C2)OCC[NH+]3CCCCC3)C(=O)OCC

InChI

InChI=1S/C29H41NO4S/c1-4-6-21-33-26-14-16-27(17-15-26)35-29(3,28(31)32-5-2)23-24-10-12-25(13-11-24)34-22-20-30-18-8-7-9-19-30/h10-17H,4-9,18-23H2,1-3H3/p+1/t29-/m1/s1