2-[1-[3-(2,6-dimethylphenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate

Systemtic Name: 2-[1-[3-(2,6-dimethylphenoxy)-2-oxidanyl-propyl]pyridin-1-ium-4-yl]ethanesulfonate Openeye Name: 2-[1-[3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate CAS Name: 2-[1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]-4-pyridin-1-iumyl]ethanesulfonate IUPAC Name: 2-[1-[3-(2,6-dimethylphenoxy)-2-hydroxypropyl]pyridin-1-ium-4-yl]ethanesulfonate Traditional Name: 2-[1-[3-(2,6-dimethylphenoxy)-2-hydroxy-propyl]pyridin-1-ium-4-yl]ethanesulfonate Formula: C18H23NO5S MolecularWeight: 365.44392

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)OCC(C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O

Isomeric SMILES

CC1=C(C(=CC=C1)C)OCC(C[N+]2=CC=C(C=C2)CCS(=O)(=O)[O-])O

InChI

InChI=1S/C18H23NO5S/c1-14-4-3-5-15(2)18(14)24-13-17(20)12-19-9-6-16(7-10-19)8-11-25(21,22)23/h3-7,9-10,17,20H,8,11-13H2,1-2H3