ethyl (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate

Systemtic Name: ethyl (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate Openeye Name: ethyl (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate CAS Name: (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)-4-imidazolyl]methyl]-2-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate Traditional Name: (2S)-1-[[3-butyl-2-(cyclobutylmethylsulfonyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylic acid ethyl ester Formula: C21H36N3O4S+ MolecularWeight: 426.59324

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=CN=C1S(=O)(=O)CC2CCC2)C[NH+]3CCCCC3C(=O)OCC

Isomeric SMILES

CCCCN1C(=CN=C1S(=O)(=O)CC2CCC2)C[NH+]3CCCC[C@H]3C(=O)OCC

InChI

InChI=1S/C21H35N3O4S/c1-3-5-13-24-18(14-22-21(24)29(26,27)16-17-9-8-10-17)15-23-12-7-6-11-19(23)20(25)28-4-2/h14,17,19H,3-13,15-16H2,1-2H3/p+1/t19-/m0/s1