4-[(E)-3-chloranylprop-2-enoxy]-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate

Systemtic Name: 4-[(E)-3-chloranylprop-2-enoxy]-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate Openeye Name: 4-[(E)-3-chloroallyloxy]-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate CAS Name: 4-[(E)-3-chloroprop-2-enoxy]-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate IUPAC Name: 4-[(E)-3-chloroprop-2-enoxy]-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate Traditional Name: 4-[(E)-3-chloroallyloxy]-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate Formula: C21H23ClN2O5S MolecularWeight: 450.93572

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Descriptors Computed from Structure

Canonical SMILES:

CN1C(=C(C(=[N+]1C)C2=CC=CC=C2)OCC=CCl)C3=CC=CC=C3.COS(=O)(=O)[O-]

Isomeric SMILES

CN1C(=C(C(=[N+]1C)C2=CC=CC=C2)OC/C=C/Cl)C3=CC=CC=C3.COS(=O)(=O)[O-]

InChI

InChI=1S/C20H20ClN2O.CH4O4S/c1-22-18(16-10-5-3-6-11-16)20(24-15-9-14-21)19(23(22)2)17-12-7-4-8-13-17;1-5-6(2,3)4/h3-14H,15H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1/b14-9+;