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

Systemtic Name: 4-(2-chloranylprop-2-enoxy)-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate Openeye Name: 4-(2-chloroallyloxy)-1,2-dimethyl-3,5-diphenyl-pyrazol-2-ium; methyl sulfate CAS Name: 4-(2-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate IUPAC Name: 4-(2-chloroprop-2-enoxy)-1,2-dimethyl-3,5-diphenylpyrazol-2-ium; methyl sulfate Traditional Name: 4-(2-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(=C)Cl)C3=CC=CC=C3.COS(=O)(=O)[O-]

Isomeric SMILES

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

InChI

InChI=1S/C20H20ClN2O.CH4O4S/c1-15(21)14-24-20-18(16-10-6-4-7-11-16)22(2)23(3)19(20)17-12-8-5-9-13-17;1-5-6(2,3)4/h4-13H,1,14H2,2-3H3;1H3,(H,2,3,4)/q+1;/p-1