1-(3-methyl-4-nitro-phenyl)-1,4-diazepan-4-ium

Systemtic Name: 1-(3-methyl-4-nitro-phenyl)-1,4-diazepan-4-ium Openeye Name: 1-(3-methyl-4-nitro-phenyl)-1,4-diazepan-4-ium CAS Name: 1-(3-methyl-4-nitrophenyl)-1,4-diazepan-4-ium IUPAC Name: 1-(3-methyl-4-nitrophenyl)-1,4-diazepan-4-ium Traditional Name: 1-(3-methyl-4-nitro-phenyl)-1,4-diazepan-4-ium Formula: C12H18N3O2+ MolecularWeight: 236.29022

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)N2CCC[NH2+]CC2)[N+](=O)[O-]

Isomeric SMILES

CC1=C(C=CC(=C1)N2CCC[NH2+]CC2)[N+](=O)[O-]

InChI

InChI=1S/C12H17N3O2/c1-10-9-11(3-4-12(10)15(16)17)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3/p+1