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

Systemtic Name: (2R)-2-(4-butoxyphenyl)sulfanyl-2-methyl-3-[4-(2-piperidin-1-ium-1-ylethoxy)phenyl]propanoate Openeye Name: (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]propanoate IUPAC Name: (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]propionate Formula: C27H37NO4S MolecularWeight: 471.65198

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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)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C27H37NO4S/c1-3-4-19-31-24-12-14-25(15-13-24)33-27(2,26(29)30)21-22-8-10-23(11-9-22)32-20-18-28-16-6-5-7-17-28/h8-15H,3-7,16-21H2,1-2H3,(H,29,30)/t27-/m1/s1