4-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]butane-1-sulfonate

Systemtic Name: 4-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]butane-1-sulfonate Openeye Name: 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]butane-1-sulfonate CAS Name: 4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]-1-butanesulfonate IUPAC Name: 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]butane-1-sulfonate Traditional Name: 4-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]butane-1-sulfonate Formula: C14H20ClF3N3O3S+ MolecularWeight: 402.84011

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCCCS(=O)(=O)[O-])C2=C(C=C(C=[NH+]2)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CCCCS(=O)(=O)[O-])C2=C(C=C(C=[NH+]2)C(F)(F)F)Cl

InChI

InChI=1S/C14H19ClF3N3O3S/c15-12-9-11(14(16,17)18)10-19-13(12)21-6-4-20(5-7-21)3-1-2-8-25(22,23)24/h9-10H,1-8H2,(H,22,23,24)/p+1