2-[[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]carbonyl]benzoate

Systemtic Name: 2-[[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepan-1-yl]carbonyl]benzoate Openeye Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbonyl]benzoate CAS Name: 2-[oxo-[4-[3-(trifluoromethyl)-2-pyridin-1-iumyl]-1,4-diazepan-1-yl]methyl]benzoate IUPAC Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbonyl]benzoate Traditional Name: 2-[4-[3-(trifluoromethyl)pyridin-1-ium-2-yl]-1,4-diazepane-1-carbonyl]benzoate Formula: C19H18F3N3O3 MolecularWeight: 393.35973

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)C2=CC=CC=C2C(=O)[O-])C3=C(C=CC=[NH+]3)C(F)(F)F

Isomeric SMILES

C1CN(CCN(C1)C(=O)C2=CC=CC=C2C(=O)[O-])C3=C(C=CC=[NH+]3)C(F)(F)F

InChI

InChI=1S/C19H18F3N3O3/c20-19(21,22)15-7-3-8-23-16(15)24-9-4-10-25(12-11-24)17(26)13-5-1-2-6-14(13)18(27)28/h1-3,5-8H,4,9-12H2,(H,27,28)