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

Systemtic Name: methyl 4-[5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate Openeye Name: methyl 4-[5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate CAS Name: 4-[5-[[(4S)-4-phenyl-1-azepan-1-iumyl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoate Traditional Name: 4-[5-[[(4S)-4-phenylazepan-1-ium-1-yl]methyl]-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester Formula: C23H26N3O3+ MolecularWeight: 392.47084

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N3O3/c1-28-23(27)20-11-9-19(10-12-20)22-24-21(29-25-22)16-26-14-5-8-18(13-15-26)17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3/p+1/t18-/m0/s1