(3S)-1-[2-(4-ethyl-3-oxidanylidene-1,4-benzoxazin-6-yl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: (3S)-1-[2-(4-ethyl-3-oxidanylidene-1,4-benzoxazin-6-yl)-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: (3S)-1-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-3-piperidin-1-iumcarboxylate IUPAC Name: (3S)-1-[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(4-ethyl-3-keto-1,4-benzoxazin-6-yl)-2-keto-ethyl]piperidin-1-ium-3-carboxylate Formula: C18H22N2O5 MolecularWeight: 346.37768

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)COC2=C1C=C(C=C2)C(=O)C[NH+]3CCCC(C3)C(=O)[O-]

Isomeric SMILES

CCN1C(=O)COC2=C1C=C(C=C2)C(=O)C[NH+]3CCC[C@@H](C3)C(=O)[O-]

InChI

InChI=1S/C18H22N2O5/c1-2-20-14-8-12(5-6-16(14)25-11-17(20)22)15(21)10-19-7-3-4-13(9-19)18(23)24/h5-6,8,13H,2-4,7,9-11H2,1H3,(H,23,24)/t13-/m0/s1