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

Systemtic Name: 1-[(4-methoxy-3-nitro-phenyl)methyl]-1,4-diazepan-1-ium Openeye Name: 1-[(4-methoxy-3-nitro-phenyl)methyl]-1,4-diazepan-1-ium CAS Name: 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-methoxy-3-nitrophenyl)methyl]-1,4-diazepan-1-ium Traditional Name: 1-(4-methoxy-3-nitro-benzyl)-1,4-diazepan-1-ium Formula: C13H20N3O3+ MolecularWeight: 266.3162

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C[NH+]2CCCNCC2)[N+](=O)[O-]

Isomeric SMILES

COC1=C(C=C(C=C1)C[NH+]2CCCNCC2)[N+](=O)[O-]

InChI

InChI=1S/C13H19N3O3/c1-19-13-4-3-11(9-12(13)16(17)18)10-15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8,10H2,1H3/p+1