2-(3-methylimidazol-3-ium-1-yl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride CAS Name: 2-(3-methyl-1-imidazol-3-iumyl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride Traditional Name: 2-(3-methylimidazol-3-ium-1-yl)-1-[4-(4-nitrophenyl)-1,4-diazepan-1-yl]ethanone chloride Formula: C17H22ClN5O3 MolecularWeight: 379.84128

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1=CN(C=C1)CC(=O)N2CCCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-].[Cl-]

Isomeric SMILES

C[N+]1=CN(C=C1)CC(=O)N2CCCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-].[Cl-]

InChI

InChI=1S/C17H22N5O3.ClH/c1-18-9-10-19(14-18)13-17(23)21-8-2-7-20(11-12-21)15-3-5-16(6-4-15)22(24)25;/h3-6,9-10,14H,2,7-8,11-13H2,1H3;1H/q+1;/p-1