1-[(3S)-1-[[2-ethylsulfonyl-3-(phenylmethyl)imidazol-4-yl]methyl]piperidin-1-ium-3-yl]propan-1-one

Systemtic Name: 1-[(3S)-1-[[2-ethylsulfonyl-3-(phenylmethyl)imidazol-4-yl]methyl]piperidin-1-ium-3-yl]propan-1-one Openeye Name: 1-[(3S)-1-[(3-benzyl-2-ethylsulfonyl-imidazol-4-yl)methyl]piperidin-1-ium-3-yl]propan-1-one CAS Name: 1-[(3S)-1-[[2-ethylsulfonyl-3-(phenylmethyl)-4-imidazolyl]methyl]-3-piperidin-1-iumyl]-1-propanone IUPAC Name: 1-[(3S)-1-[(3-benzyl-2-ethylsulfonylimidazol-4-yl)methyl]piperidin-1-ium-3-yl]propan-1-one Traditional Name: 1-[(3S)-1-[(3-benzyl-2-esyl-imidazol-4-yl)methyl]piperidin-1-ium-3-yl]propan-1-one Formula: C21H30N3O3S+ MolecularWeight: 404.5462

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)C1CCC[NH+](C1)CC2=CN=C(N2CC3=CC=CC=C3)S(=O)(=O)CC

Isomeric SMILES

CCC(=O)[C@H]1CCC[NH+](C1)CC2=CN=C(N2CC3=CC=CC=C3)S(=O)(=O)CC

InChI

InChI=1S/C21H29N3O3S/c1-3-20(25)18-11-8-12-23(15-18)16-19-13-22-21(28(26,27)4-2)24(19)14-17-9-6-5-7-10-17/h5-7,9-10,13,18H,3-4,8,11-12,14-16H2,1-2H3/p+1/t18-/m0/s1