N-cyclooctyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide

Systemtic Name: N-cyclooctyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Openeye Name: N-cyclooctyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide CAS Name: N-cyclooctyl-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carbothioamide IUPAC Name: N-cyclooctyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Traditional Name: N-cyclooctyl-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbothioamide Formula: C20H30F3N4S+ MolecularWeight: 415.53921

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

C1CCCC(CCC1)NC(=S)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C20H29F3N4S/c21-20(22,23)16-9-10-18(24-15-16)26-11-6-12-27(14-13-26)19(28)25-17-7-4-2-1-3-5-8-17/h9-10,15,17H,1-8,11-14H2,(H,25,28)/p+1