1-[(4-nitrophenyl)methyl]-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-nitrophenyl)methyl]-1,4-diazepan-1-ium Openeye Name: 1-[(4-nitrophenyl)methyl]-1,4-diazepan-1-ium CAS Name: 1-[(4-nitrophenyl)methyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-nitrophenyl)methyl]-1,4-diazepan-1-ium Traditional Name: 1-(4-nitrobenzyl)-1,4-diazepan-1-ium Formula: C12H18N3O2+ MolecularWeight: 236.29022

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCC[NH+](C1)CC2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

C1CNCC[NH+](C1)CC2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O2/c16-15(17)12-4-2-11(3-5-12)10-14-8-1-6-13-7-9-14/h2-5,13H,1,6-10H2/p+1