2-[1-[3-(4-acetamidophenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate

Systemtic Name: 2-[1-[3-(4-acetamidophenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate Openeye Name: 2-[1-[3-(4-acetamidophenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate CAS Name: 2-[1-[3-(4-acetamidophenoxy)-2-hydroxypropyl]-4-pyridin-1-iumyl]ethanesulfonate IUPAC Name: 2-[1-[3-(4-acetamidophenoxy)-2-hydroxypropyl]pyridin-1-ium-4-yl]ethanesulfonate Traditional Name: 2-[1-[3-(4-acetamidophenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate Formula: C18H22N2O6S MolecularWeight: 394.44208

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC=C(C=C1)OCC(C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O

Isomeric SMILES

CC(=O)NC1=CC=C(C=C1)OCC(C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O

InChI

InChI=1S/C18H22N2O6S/c1-14(21)19-16-2-4-18(5-3-16)26-13-17(22)12-20-9-6-15(7-10-20)8-11-27(23,24)25/h2-7,9-10,17,22H,8,11-13H2,1H3,(H-,19,21,23,24,25)