1-[(4-methoxyphenyl)methyl]-4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-methoxyphenyl)methyl]-4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium Openeye Name: 1-[(4-methoxyphenyl)methyl]-4-(3-nitro-2-pyridyl)-1,4-diazepan-1-ium CAS Name: 1-[(4-methoxyphenyl)methyl]-4-(3-nitro-2-pyridinyl)-1,4-diazepan-1-ium IUPAC Name: 1-[(4-methoxyphenyl)methyl]-4-(3-nitropyridin-2-yl)-1,4-diazepan-1-ium Traditional Name: 1-(3-nitro-2-pyridyl)-4-p-anisyl-1,4-diazepan-4-ium Formula: C18H23N4O3+ MolecularWeight: 343.40022

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)C[NH+]2CCCN(CC2)C3=C(C=CC=N3)[N+](=O)[O-]

InChI

InChI=1S/C18H22N4O3/c1-25-16-7-5-15(6-8-16)14-20-10-3-11-21(13-12-20)18-17(22(23)24)4-2-9-19-18/h2,4-9H,3,10-14H2,1H3/p+1