methyl 2-[4-[2-nitro-4-(phenylcarbonyl)phenyl]-1,4-diazepan-1-ium-1-yl]ethanoate

Systemtic Name: methyl 2-[4-[2-nitro-4-(phenylcarbonyl)phenyl]-1,4-diazepan-1-ium-1-yl]ethanoate Openeye Name: methyl 2-[4-(4-benzoyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetate CAS Name: 2-[4-(4-benzoyl-2-nitrophenyl)-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester IUPAC Name: methyl 2-[4-(4-benzoyl-2-nitrophenyl)-1,4-diazepan-1-ium-1-yl]acetate Traditional Name: 2-[4-(4-benzoyl-2-nitro-phenyl)-1,4-diazepan-1-ium-1-yl]acetic acid methyl ester Formula: C21H24N3O5+ MolecularWeight: 398.43236

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)C[NH+]1CCCN(CC1)C2=C(C=C(C=C2)C(=O)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H23N3O5/c1-29-20(25)15-22-10-5-11-23(13-12-22)18-9-8-17(14-19(18)24(27)28)21(26)16-6-3-2-4-7-16/h2-4,6-9,14H,5,10-13,15H2,1H3/p+1