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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)OC(C(=O)N2CC3=CC=C(C=C3)C(=O)[O-])(C)C)[NH3+]

Isomeric SMILES

C[C@@H](C1=CC2=C(C=C1)OC(C(=O)N2CC3=CC=C(C=C3)C(=O)[O-])(C)C)[NH3+]

InChI

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