4-[[(2R)-6-[(1S)-1-azaniumylethyl]-2-ethyl-3-oxidanylidene-1,4-benzoxazin-4-yl]methyl]benzoate

Systemtic Name: 4-[[(2R)-6-[(1S)-1-azaniumylethyl]-2-ethyl-3-oxidanylidene-1,4-benzoxazin-4-yl]methyl]benzoate Openeye Name: 4-[[(2R)-6-[(1S)-1-azaniumylethyl]-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate CAS Name: 4-[[(2R)-6-[(1S)-1-ammonioethyl]-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate IUPAC Name: 4-[[(2R)-6-[(1S)-1-azaniumylethyl]-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]methyl]benzoate Traditional Name: 4-[[(2R)-6-[(1S)-1-ammonioethyl]-2-ethyl-3-keto-1,4-benzoxazin-4-yl]methyl]benzoate Formula: C20H22N2O4 MolecularWeight: 354.39968

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(=O)N(C2=C(O1)C=CC(=C2)C(C)[NH3+])CC3=CC=C(C=C3)C(=O)[O-]

Isomeric SMILES

CC[C@@H]1C(=O)N(C2=C(O1)C=CC(=C2)[C@H](C)[NH3+])CC3=CC=C(C=C3)C(=O)[O-]

InChI

InChI=1S/C20H22N2O4/c1-3-17-19(23)22(11-13-4-6-14(7-5-13)20(24)25)16-10-15(12(2)21)8-9-18(16)26-17/h4-10,12,17H,3,11,21H2,1-2H3,(H,24,25)/t12-,17+/m0/s1