ethyl (3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-[(3-methoxyphenyl)methyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-(benzofurazan-4-ylmethyl)-3-m-anisyl-piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C23H28N3O4+ MolecularWeight: 410.48612

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCC[NH+](C1)CC2=CC=CC3=NON=C32)CC4=CC(=CC=C4)OC

Isomeric SMILES

CCOC(=O)[C@@]1(CCC[NH+](C1)CC2=CC=CC3=NON=C32)CC4=CC(=CC=C4)OC

InChI

InChI=1S/C23H27N3O4/c1-3-29-22(27)23(14-17-7-4-9-19(13-17)28-2)11-6-12-26(16-23)15-18-8-5-10-20-21(18)25-30-24-20/h4-5,7-10,13H,3,6,11-12,14-16H2,1-2H3/p+1/t23-/m0/s1