4-methylbenzenesulfonate; 5-(1-methylpyridin-1-ium-4-yl)pyrimidine

Systemtic Name: 4-methylbenzenesulfonate; 5-(1-methylpyridin-1-ium-4-yl)pyrimidine Openeye Name: 4-methylbenzenesulfonate; 5-(1-methylpyridin-1-ium-4-yl)pyrimidine CAS Name: 4-methylbenzenesulfonate; 5-(1-methyl-4-pyridin-1-iumyl)pyrimidine IUPAC Name: 4-methylbenzenesulfonate; 5-(1-methylpyridin-1-ium-4-yl)pyrimidine Traditional Name: 5-(1-methylpyridin-1-ium-4-yl)pyrimidine tosylate Formula: C17H17N3O3S MolecularWeight: 343.40018

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=CN=CN=C2

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=CN=CN=C2

InChI

InChI=1S/C10H10N3.C7H8O3S/c1-13-4-2-9(3-5-13)10-6-11-8-12-7-10;1-6-2-4-7(5-3-6)11(8,9)10/h2-8H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1