4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]sulfonyl]benzenecarbonitrile

Systemtic Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]sulfonyl]benzenecarbonitrile Openeye Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]sulfonyl]benzonitrile CAS Name: 4-[[4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepan-1-yl]sulfonyl]benzonitrile IUPAC Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]sulfonyl]benzonitrile Traditional Name: 4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]sulfonyl]benzonitrile Formula: C18H18F3N4O2S+ MolecularWeight: 411.42133

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C#N)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC=C(C=C2)C#N)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C18H17F3N4O2S/c19-18(20,21)15-4-7-17(23-13-15)24-8-1-9-25(11-10-24)28(26,27)16-5-2-14(12-22)3-6-16/h2-7,13H,1,8-11H2/p+1