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

Systemtic Name: methyl 4-[5-(azocan-1-ium-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate Openeye Name: methyl 4-[5-(azocan-1-ium-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate CAS Name: 4-[5-(1-azocan-1-iumylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester IUPAC Name: methyl 4-[5-(azocan-1-ium-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoate Traditional Name: 4-[5-(azocan-1-ium-1-ylmethyl)-1,2,4-oxadiazol-3-yl]benzoic acid methyl ester Formula: C18H24N3O3+ MolecularWeight: 330.40146

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCCCCC3

Isomeric SMILES

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)C[NH+]3CCCCCCC3

InChI

InChI=1S/C18H23N3O3/c1-23-18(22)15-9-7-14(8-10-15)17-19-16(24-20-17)13-21-11-5-3-2-4-6-12-21/h7-10H,2-6,11-13H2,1H3/p+1