4-methylbenzenesulfonate; 4-(1-methylpyridin-1-ium-4-yl)isoquinoline

Systemtic Name: 4-methylbenzenesulfonate; 4-(1-methylpyridin-1-ium-4-yl)isoquinoline Openeye Name: 4-methylbenzenesulfonate; 4-(1-methylpyridin-1-ium-4-yl)isoquinoline CAS Name: 4-methylbenzenesulfonate; 4-(1-methyl-4-pyridin-1-iumyl)isoquinoline IUPAC Name: 4-methylbenzenesulfonate; 4-(1-methylpyridin-1-ium-4-yl)isoquinoline Traditional Name: 4-(1-methylpyridin-1-ium-4-yl)isoquinoline tosylate Formula: C22H20N2O3S MolecularWeight: 392.4708

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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=CC3=CC=CC=C32

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C[N+]1=CC=C(C=C1)C2=CN=CC3=CC=CC=C32

InChI

InChI=1S/C15H13N2.C7H8O3S/c1-17-8-6-12(7-9-17)15-11-16-10-13-4-2-3-5-14(13)15;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1