ethyl (2R)-2-(benzotriazol-1-ylmethyl)-2-methyl-3-piperidin-1-ium-1-yl-propanoate

Systemtic Name: ethyl (2R)-2-(benzotriazol-1-ylmethyl)-2-methyl-3-piperidin-1-ium-1-yl-propanoate Openeye Name: ethyl (2R)-2-(benzotriazol-1-ylmethyl)-2-methyl-3-piperidin-1-ium-1-yl-propanoate CAS Name: (2R)-2-(1-benzotriazolylmethyl)-2-methyl-3-(1-piperidin-1-iumyl)propanoic acid ethyl ester IUPAC Name: ethyl (2R)-2-(benzotriazol-1-ylmethyl)-2-methyl-3-piperidin-1-ium-1-ylpropanoate Traditional Name: (2R)-2-(benzotriazol-1-ylmethyl)-2-methyl-3-piperidin-1-ium-1-yl-propionic acid ethyl ester Formula: C18H27N4O2+ MolecularWeight: 331.43258

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C)(C[NH+]1CCCCC1)CN2C3=CC=CC=C3N=N2

Isomeric SMILES

CCOC(=O)[C@](C)(C[NH+]1CCCCC1)CN2C3=CC=CC=C3N=N2

InChI

InChI=1S/C18H26N4O2/c1-3-24-17(23)18(2,13-21-11-7-4-8-12-21)14-22-16-10-6-5-9-15(16)19-20-22/h5-6,9-10H,3-4,7-8,11-14H2,1-2H3/p+1/t18-/m1/s1