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

Systemtic Name: ethyl 2-[2-[4-(5-fluoranylbenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: ethyl 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 ethyl ester IUPAC Name: ethyl 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 ethyl ester Formula: C22H25FN5O3+ MolecularWeight: 426.464003

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24FN5O3/c1-2-31-22(30)17-5-3-4-6-18(17)24-21(29)14-27-11-9-16(10-12-27)28-20-8-7-15(23)13-19(20)25-26-28/h3-8,13,16H,2,9-12,14H2,1H3,(H,24,29)/p+1