3-nitro-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide

Systemtic Name: 3-nitro-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide Openeye Name: 3-nitro-4-[[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide CAS Name: 3-nitro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide IUPAC Name: 3-nitro-4-[[4-[5-(trifluoromethyl)pyridin-2-yl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide Traditional Name: 3-nitro-4-[[4-[5-(trifluoromethyl)-2-pyridyl]-1,4-diazepan-1-ium-1-yl]methyl]benzamide Formula: C19H21F3N5O3+ MolecularWeight: 424.39695

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)C2=NC=C(C=C2)C(F)(F)F)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

Isomeric SMILES

C1C[NH+](CCN(C1)C2=NC=C(C=C2)C(F)(F)F)CC3=C(C=C(C=C3)C(=O)N)[N+](=O)[O-]

InChI

InChI=1S/C19H20F3N5O3/c20-19(21,22)15-4-5-17(24-11-15)26-7-1-6-25(8-9-26)12-14-3-2-13(18(23)28)10-16(14)27(29)30/h2-5,10-11H,1,6-9,12H2,(H2,23,28)/p+1