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

Systemtic Name: 3-[4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propane-1-sulfonate Openeye Name: 3-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propane-1-sulfonate CAS Name: 3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]-1-piperazin-1-iumyl]-1-propanesulfonate IUPAC Name: 3-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propane-1-sulfonate Traditional Name: 3-[4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]propane-1-sulfonate Formula: C13H18ClF3N3O3S+ MolecularWeight: 388.81353

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H17ClF3N3O3S/c14-11-8-10(13(15,16)17)9-18-12(11)20-5-3-19(4-6-20)2-1-7-24(21,22)23/h8-9H,1-7H2,(H,21,22,23)/p+1