1-methyl-4-[(3-nitrophenyl)methyl]-1,4-diazepane-1,4-diium

Systemtic Name: 1-methyl-4-[(3-nitrophenyl)methyl]-1,4-diazepane-1,4-diium Openeye Name: 1-methyl-4-[(3-nitrophenyl)methyl]-1,4-diazepane-1,4-diium CAS Name: 1-methyl-4-[(3-nitrophenyl)methyl]-1,4-diazepane-1,4-diium IUPAC Name: 1-methyl-4-[(3-nitrophenyl)methyl]-1,4-diazepane-1,4-diium Traditional Name: 1-methyl-4-(3-nitrobenzyl)-1,4-diazepane-1,4-diium Formula: C13H21N3O2+2 MolecularWeight: 251.32474

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCC[NH+](CC1)CC2=CC(=CC=C2)[N+](=O)[O-]

Isomeric SMILES

C[NH+]1CCC[NH+](CC1)CC2=CC(=CC=C2)[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O2/c1-14-6-3-7-15(9-8-14)11-12-4-2-5-13(10-12)16(17)18/h2,4-5,10H,3,6-9,11H2,1H3/p+2