1-[(4-methoxyphenyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-ium

Systemtic Name: 1-[(4-methoxyphenyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-ium Openeye Name: 1-[(4-methoxyphenyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-ium CAS Name: 1-[(4-methoxyphenyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-ium IUPAC Name: 1-[(4-methoxyphenyl)methyl]-4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-ium Traditional Name: 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-p-anisyl-1,4-diazepan-4-ium Formula: C20H23F3N3O3+ MolecularWeight: 410.41013

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H22F3N3O3/c1-29-17-6-3-15(4-7-17)14-24-9-2-10-25(12-11-24)18-8-5-16(20(21,22)23)13-19(18)26(27)28/h3-8,13H,2,9-12,14H2,1H3/p+1