methyl 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate

Systemtic Name: methyl 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate Openeye Name: methyl 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate CAS Name: 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoate Traditional Name: 4-[5-[(4-phenyl-1,4-diazepan-1-ium-1-yl)methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester Formula: C22H25N4O3+ MolecularWeight: 393.4589

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCN(CC3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCN(CC3)C4=CC=CC=C4

InChI

InChI=1S/C22H24N4O3/c1-28-22(27)18-10-8-17(9-11-18)21-23-20(29-24-21)16-25-12-5-13-26(15-14-25)19-6-3-2-4-7-19/h2-4,6-11H,5,12-16H2,1H3/p+1