[2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

Systemtic Name: [2-oxidanylidene-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate Openeye Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-1-(p-tolylsulfonyl)pyrrolidine-2-carboxylate CAS Name: (2S)-1-(4-methylphenyl)sulfonyl-2-pyrrolidinecarboxylic acid [2-oxo-2-[4-(2-pyridin-1-iumyl)-1-piperazinyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate Traditional Name: (2S)-1-tosylpyrrolidine-2-carboxylic acid [2-keto-2-(4-pyridin-1-ium-2-ylpiperazino)ethyl] ester Formula: C23H29N4O5S+ MolecularWeight: 473.56516

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C(=O)OCC(=O)N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C23H28N4O5S/c1-18-7-9-19(10-8-18)33(30,31)27-12-4-5-20(27)23(29)32-17-22(28)26-15-13-25(14-16-26)21-6-2-3-11-24-21/h2-3,6-11,20H,4-5,12-17H2,1H3/p+1/t20-/m0/s1