1-(1,3-benzodioxol-5-ylmethyl)-4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium

Systemtic Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-chloranyl-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium Openeye Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium CAS Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridin-1-iumyl]piperazin-1-ium IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium Traditional Name: 1-[3-chloro-5-(trifluoromethyl)pyridin-1-ium-2-yl]-4-piperonyl-piperazin-4-ium Formula: C18H19ClF3N3O2+2 MolecularWeight: 401.81057

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=[NH+]4)C(F)(F)F)Cl

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC3=C(C=C2)OCO3)C4=C(C=C(C=[NH+]4)C(F)(F)F)Cl

InChI

InChI=1S/C18H17ClF3N3O2/c19-14-8-13(18(20,21)22)9-23-17(14)25-5-3-24(4-6-25)10-12-1-2-15-16(7-12)27-11-26-15/h1-2,7-9H,3-6,10-11H2/p+2