ethyl 1-[(6-ethyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methyl]piperidin-1-ium-4-carboxylate

Systemtic Name: ethyl 1-[(6-ethyl-4-methyl-7-oxidanyl-2-oxidanylidene-chromen-8-yl)methyl]piperidin-1-ium-4-carboxylate Openeye Name: ethyl 1-[(6-ethyl-7-hydroxy-4-methyl-2-oxo-chromen-8-yl)methyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[(6-ethyl-7-hydroxy-4-methyl-2-oxo-1-benzopyran-8-yl)methyl]-4-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[(6-ethyl-7-hydroxy-2-keto-4-methyl-chromen-8-yl)methyl]piperidin-1-ium-4-carboxylic acid ethyl ester Formula: C21H28NO5+ MolecularWeight: 374.45072

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)C[NH+]3CCC(CC3)C(=O)OCC)O

Isomeric SMILES

CCC1=C(C(=C2C(=C1)C(=CC(=O)O2)C)C[NH+]3CCC(CC3)C(=O)OCC)O

InChI

InChI=1S/C21H27NO5/c1-4-14-11-16-13(3)10-18(23)27-20(16)17(19(14)24)12-22-8-6-15(7-9-22)21(25)26-5-2/h10-11,15,24H,4-9,12H2,1-3H3/p+1