methyl 3-[2-[4-(5-fluoranylbenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate

Systemtic Name: methyl 3-[2-[4-(5-fluoranylbenzotriazol-1-yl)piperidin-1-ium-1-yl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate CAS Name: 3-[[2-[4-(5-fluoro-1-benzotriazolyl)-1-piperidin-1-iumyl]-1-oxoethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoate Traditional Name: 3-[[2-[4-(5-fluorobenzotriazol-1-yl)piperidin-1-ium-1-yl]acetyl]amino]benzoic acid methyl ester Formula: C21H23FN5O3+ MolecularWeight: 412.437423

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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