[3-[(4-butanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-oxidanyl-propyl]-propan-2-yl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: [3-[(4-butanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-oxidanyl-propyl]-propan-2-yl-azanium; (E)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: [3-[(4-butanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxy-propyl]-isopropyl-ammonium; (E)-4-hydroxy-4-oxo-but-2-enoate CAS Name: (E)-4-hydroxy-4-oxo-2-butenoate; [2-hydroxy-3-[[4-(1-oxobutyl)-2,3-dihydro-1,4-benzoxazin-7-yl]oxy]propyl]-propan-2-ylammonium IUPAC Name: [3-[(4-butanoyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxypropyl]-propan-2-ylazanium; (E)-4-hydroxy-4-oxobut-2-enoate Traditional Name: [3-[(4-butyryl-2,3-dihydro-1,4-benzoxazin-7-yl)oxy]-2-hydroxy-propyl]-isopropyl-ammonium; (E)-4-hydroxy-4-keto-but-2-enoate Formula: C22H32N2O8 MolecularWeight: 452.49808

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)N1CCOC2=C1C=CC(=C2)OCC(C[NH2+]C(C)C)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

CCCC(=O)N1CCOC2=C1C=CC(=C2)OCC(C[NH2+]C(C)C)O.C(=C/C(=O)[O-])\C(=O)O

InChI

InChI=1S/C18H28N2O4.C4H4O4/c1-4-5-18(22)20-8-9-23-17-10-15(6-7-16(17)20)24-12-14(21)11-19-13(2)3;5-3(6)1-2-4(7)8/h6-7,10,13-14,19,21H,4-5,8-9,11-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+