[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylbutanoate

Systemtic Name: [2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylbutanoate Openeye Name: [2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylbutanoate CAS Name: 2-mercaptobutanoic acid [2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl] ester IUPAC Name: [2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylbutanoate Traditional Name: 2-mercaptobutyric acid [2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl] ester Formula: C21H24NO4S+ MolecularWeight: 386.48456

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C(=O)O[N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

Isomeric SMILES

CCC(C(=O)O[N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

InChI

InChI=1S/C21H23NO4S/c1-2-19(27)21(24)26-22(14-6-9-20(22)23)15-16-10-12-18(13-11-16)25-17-7-4-3-5-8-17/h3-5,7-8,10-13,19H,2,6,9,14-15H2,1H3/p+1