4-methylbenzenesulfonate; 2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine

Systemtic Name: 4-methylbenzenesulfonate; 2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine Openeye Name: 4-methylbenzenesulfonate; 2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine CAS Name: 4-methylbenzenesulfonate; 2-(1-piperazinyl)-5-(trifluoromethyl)-1-pyridin-1-iumamine IUPAC Name: 4-methylbenzenesulfonate; 2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine Traditional Name: [2-piperazino-5-(trifluoromethyl)pyridin-1-ium-1-yl]amine tosylate Formula: C17H21F3N4O3S MolecularWeight: 418.43385

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCN1)C2=[N+](C=C(C=C2)C(F)(F)F)N

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCN1)C2=[N+](C=C(C=C2)C(F)(F)F)N

InChI

InChI=1S/C10H14F3N4.C7H8O3S/c11-10(12,13)8-1-2-9(17(14)7-8)16-5-3-15-4-6-16;1-6-2-4-7(5-3-6)11(8,9)10/h1-2,7,15H,3-6,14H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1