methyl 4-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioyl]benzoate

Systemtic Name: methyl 4-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioyl]benzoate Openeye Name: methyl 4-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]carbamothioyl]benzoate CAS Name: 4-[[[(2R)-2-(4-methoxyphenyl)-2-(1-pyrrolidin-1-iumyl)ethyl]amino]-sulfanylidenemethyl]benzoic acid methyl ester IUPAC Name: methyl 4-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]carbamothioyl]benzoate Traditional Name: 4-[[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-yl-ethyl]thiocarbamoyl]benzoic acid methyl ester Formula: C22H27N2O3S+ MolecularWeight: 399.52638

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C(CNC(=S)C2=CC=C(C=C2)C(=O)OC)[NH+]3CCCC3

Isomeric SMILES

COC1=CC=C(C=C1)[C@H](CNC(=S)C2=CC=C(C=C2)C(=O)OC)[NH+]3CCCC3

InChI

InChI=1S/C22H26N2O3S/c1-26-19-11-9-16(10-12-19)20(24-13-3-4-14-24)15-23-21(28)17-5-7-18(8-6-17)22(25)27-2/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,28)/p+1/t20-/m0/s1