2-(azepan-1-ium-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 2-(azepan-1-ium-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 2-(azepan-1-ium-1-yl)-1-indan-5-yl-ethanol; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 2-(1-azepan-1-iumyl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 2-(azepan-1-ium-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 2-(azepan-1-ium-1-yl)-1-indan-5-yl-ethanol; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C21H29NO5 MolecularWeight: 375.45866

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC[NH+](CC1)CC(C2=CC3=C(CCC3)C=C2)O.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1CCC[NH+](CC1)CC(C2=CC3=C(CCC3)C=C2)O.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C17H25NO.C4H4O4/c19-17(13-18-10-3-1-2-4-11-18)16-9-8-14-6-5-7-15(14)12-16;5-3(6)1-2-4(7)8/h8-9,12,17,19H,1-7,10-11,13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-