[1-[3-(2-nitroimidazol-1-yl)-2-oxidanyl-propyl]piperidin-4-yl] 4-methylbenzenesulfonate

Systemtic Name: [1-[3-(2-nitroimidazol-1-yl)-2-oxidanyl-propyl]piperidin-4-yl] 4-methylbenzenesulfonate Openeye Name: [1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]-4-piperidyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [1-[2-hydroxy-3-(2-nitro-1-imidazolyl)propyl]-4-piperidinyl] ester IUPAC Name: [1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]piperidin-4-yl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [1-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]-4-piperidyl] ester Formula: C18H24N4O6S MolecularWeight: 424.47136

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)CC(CN3C=CN=C3[N+](=O)[O-])O

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCN(CC2)CC(CN3C=CN=C3[N+](=O)[O-])O

InChI

InChI=1S/C18H24N4O6S/c1-14-2-4-17(5-3-14)29(26,27)28-16-6-9-20(10-7-16)12-15(23)13-21-11-8-19-18(21)22(24)25/h2-5,8,11,15-16,23H,6-7,9-10,12-13H2,1H3