methyl 2-[2-[4-(5-fluoranylbenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 2-[2-[4-(5-fluoranylbenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 2-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 2-[[2-[4-(5-fluoro-1-benzotriazolyl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 2-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 2-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C21H23FN5O3+ MolecularWeight: 412.437423

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCC(CC2)N3C4=C(C=C(C=C4)F)N=N3

Isomeric SMILES

COC(=O)C1=CC=CC=C1NC(=O)C[NH+]2CCC(CC2)N3C4=C(C=C(C=C4)F)N=N3

InChI

InChI=1S/C21H22FN5O3/c1-30-21(29)16-4-2-3-5-17(16)23-20(28)13-26-10-8-15(9-11-26)27-19-7-6-14(22)12-18(19)24-25-27/h2-7,12,15H,8-11,13H2,1H3,(H,23,28)/p+1