methyl (2R)-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate

Systemtic Name: methyl (2R)-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate Openeye Name: methyl (2R)-1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]piperidin-1-ium-2-carboxylate CAS Name: (2R)-1-[[3-(2-methylpropyl)-2-(phenylmethyl)sulfonyl-4-imidazolyl]methyl]-2-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2R)-1-[[2-benzylsulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl]piperidin-1-ium-2-carboxylate Traditional Name: (2R)-1-[(2-benzylsulfonyl-3-isobutyl-imidazol-4-yl)methyl]piperidin-1-ium-2-carboxylic acid methyl ester Formula: C22H32N3O4S+ MolecularWeight: 434.57218

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCCCC3C(=O)OC

Isomeric SMILES

CC(C)CN1C(=CN=C1S(=O)(=O)CC2=CC=CC=C2)C[NH+]3CCCC[C@@H]3C(=O)OC

InChI

InChI=1S/C22H31N3O4S/c1-17(2)14-25-19(15-24-12-8-7-11-20(24)21(26)29-3)13-23-22(25)30(27,28)16-18-9-5-4-6-10-18/h4-6,9-10,13,17,20H,7-8,11-12,14-16H2,1-3H3/p+1/t20-/m1/s1