1-methoxy-3-methyl-phthalazin-3-ium; 4-methylbenzenesulfonate

Systemtic Name: 1-methoxy-3-methyl-phthalazin-3-ium; 4-methylbenzenesulfonate Openeye Name: 1-methoxy-3-methyl-phthalazin-3-ium; 4-methylbenzenesulfonate CAS Name: 1-methoxy-3-methylphthalazin-3-ium; 4-methylbenzenesulfonate IUPAC Name: 1-methoxy-3-methylphthalazin-3-ium; 4-methylbenzenesulfonate Traditional Name: 1-methoxy-3-methyl-phthalazin-3-ium tosylate Formula: C17H18N2O4S MolecularWeight: 346.40082

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC=CC=C2C(=N1)OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC2=CC=CC=C2C(=N1)OC

InChI

InChI=1S/C10H11N2O.C7H8O3S/c1-12-7-8-5-3-4-6-9(8)10(11-12)13-2;1-6-2-4-7(5-3-6)11(8,9)10/h3-7H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1