methyl 2-[4-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate

Systemtic Name: methyl 2-[4-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate Openeye Name: methyl 2-[[4-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)-1-piperidyl]sulfonyl]benzoate CAS Name: 2-[[4-[oxo-[2-(1-pyrrolidin-1-iumyl)ethylamino]methyl]-1-piperidinyl]sulfonyl]benzoic acid methyl ester IUPAC Name: methyl 2-[4-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate Traditional Name: 2-[4-(2-pyrrolidin-1-ium-1-ylethylcarbamoyl)piperidino]sulfonylbenzoic acid methyl ester Formula: C20H30N3O5S+ MolecularWeight: 424.5343

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCC(CC2)C(=O)NCC[NH+]3CCCC3

Isomeric SMILES

COC(=O)C1=CC=CC=C1S(=O)(=O)N2CCC(CC2)C(=O)NCC[NH+]3CCCC3

InChI

InChI=1S/C20H29N3O5S/c1-28-20(25)17-6-2-3-7-18(17)29(26,27)23-13-8-16(9-14-23)19(24)21-10-15-22-11-4-5-12-22/h2-3,6-7,16H,4-5,8-15H2,1H3,(H,21,24)/p+1