3-(7-butanoyl-2,2-dimethyl-3-oxidanylidene-4H-1,2-benzoxazin-2-ium-4-yl)propanoic acid

Systemtic Name: 3-(7-butanoyl-2,2-dimethyl-3-oxidanylidene-4H-1,2-benzoxazin-2-ium-4-yl)propanoic acid Openeye Name: 3-(7-butanoyl-2,2-dimethyl-3-oxo-4H-1,2-benzoxazin-2-ium-4-yl)propanoic acid CAS Name: 3-[2,2-dimethyl-3-oxo-7-(1-oxobutyl)-4H-1,2-benzoxazin-2-ium-4-yl]propanoic acid IUPAC Name: 3-(7-butanoyl-2,2-dimethyl-3-oxo-4H-1,2-benzoxazin-2-ium-4-yl)propanoic acid Traditional Name: 3-(7-butyryl-3-keto-2,2-dimethyl-4H-1,2-benzoxazin-2-ium-4-yl)propionic acid Formula: C17H22NO5+ MolecularWeight: 320.36028

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(=O)C1=CC2=C(C=C1)C(C(=O)[N+](O2)(C)C)CCC(=O)O

Isomeric SMILES

CCCC(=O)C1=CC2=C(C=C1)C(C(=O)[N+](O2)(C)C)CCC(=O)O

InChI

InChI=1S/C17H21NO5/c1-4-5-14(19)11-6-7-12-13(8-9-16(20)21)17(22)18(2,3)23-15(12)10-11/h6-7,10,13H,4-5,8-9H2,1-3H3/p+1