N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide

Systemtic Name: N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Openeye Name: N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide CAS Name: N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepane-1-carboxamide IUPAC Name: N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Traditional Name: N-(4-tert-butylphenyl)-4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carboxamide Formula: C22H28F3N4O+ MolecularWeight: 421.47913

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCCN(CC2)C3=[NH+]C=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H27F3N4O/c1-21(2,3)16-5-8-18(9-6-16)27-20(30)29-12-4-11-28(13-14-29)19-10-7-17(15-26-19)22(23,24)25/h5-10,15H,4,11-14H2,1-3H3,(H,27,30)/p+1