hexyl (2R)-1-[(2S)-1-ethoxy-1-oxidanylidene-3-phenyl-propan-2-yl]aziridin-1-ium-2-carboxylate

Systemtic Name: hexyl (2R)-1-[(2S)-1-ethoxy-1-oxidanylidene-3-phenyl-propan-2-yl]aziridin-1-ium-2-carboxylate Openeye Name: hexyl (2R)-1-[(1S)-1-benzyl-2-ethoxy-2-oxo-ethyl]aziridin-1-ium-2-carboxylate CAS Name: (2R)-1-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]-2-aziridin-1-iumcarboxylic acid hexyl ester IUPAC Name: hexyl (2R)-1-[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]aziridin-1-ium-2-carboxylate Traditional Name: (2R)-1-[(1S)-1-benzyl-2-ethoxy-2-keto-ethyl]ethylenimin-1-ium-2-carboxylic acid hexyl ester Formula: C20H30NO4+ MolecularWeight: 348.4565

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCOC(=O)C1C[NH+]1C(CC2=CC=CC=C2)C(=O)OCC

Isomeric SMILES

CCCCCCOC(=O)[C@H]1C[NH+]1[C@@H](CC2=CC=CC=C2)C(=O)OCC

InChI

InChI=1S/C20H29NO4/c1-3-5-6-10-13-25-20(23)18-15-21(18)17(19(22)24-4-2)14-16-11-8-7-9-12-16/h7-9,11-12,17-18H,3-6,10,13-15H2,1-2H3/p+1/t17-,18+,21?/m0/s1