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

Systemtic Name: methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-4-ium-1-yl]benzoate Openeye Name: methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-4-ium-1-yl]benzoate CAS Name: 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperazin-4-iumyl]benzoic acid methyl ester IUPAC Name: methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-4-ium-1-yl]benzoate Traditional Name: 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-4-ium-1-yl]benzoic acid methyl ester Formula: C21H23N4O3+ MolecularWeight: 379.43232

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CC3=NC(=NO3)C4=CC=CC=C4

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)N2CC[NH+](CC2)CC3=NC(=NO3)C4=CC=CC=C4

InChI

InChI=1S/C21H22N4O3/c1-27-21(26)17-7-9-18(10-8-17)25-13-11-24(12-14-25)15-19-22-20(23-28-19)16-5-3-2-4-6-16/h2-10H,11-15H2,1H3/p+1