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

Systemtic Name: 3-chloranyl-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine; 4-methylbenzenesulfonate Openeye Name: 3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine; 4-methylbenzenesulfonate CAS Name: 3-chloro-2-(1-piperazinyl)-5-(trifluoromethyl)-1-pyridin-1-iumamine; 4-methylbenzenesulfonate IUPAC Name: 3-chloro-2-piperazin-1-yl-5-(trifluoromethyl)pyridin-1-ium-1-amine; 4-methylbenzenesulfonate Traditional Name: [3-chloro-2-piperazino-5-(trifluoromethyl)pyridin-1-ium-1-yl]amine tosylate Formula: C17H20ClF3N4O3S MolecularWeight: 452.87891

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCN1)C2=C(C=C(C=[N+]2N)C(F)(F)F)Cl

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[O-].C1CN(CCN1)C2=C(C=C(C=[N+]2N)C(F)(F)F)Cl

InChI

InChI=1S/C10H13ClF3N4.C7H8O3S/c11-8-5-7(10(12,13)14)6-18(15)9(8)17-3-1-16-2-4-17;1-6-2-4-7(5-3-6)11(8,9)10/h5-6,16H,1-4,15H2;2-5H,1H3,(H,8,9,10)/q+1;/p-1