3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 4-[1-(2-phenylmethoxyethyl)piperidin-1-ium-4-yl]phenol

Systemtic Name: 3-carboxy-3,5-bis(oxidanyl)-5-oxidanylidene-pentanoate; 4-[1-(2-phenylmethoxyethyl)piperidin-1-ium-4-yl]phenol Openeye Name: 4-[1-(2-benzyloxyethyl)piperidin-1-ium-4-yl]phenol; 3-carboxy-3,5-dihydroxy-5-oxo-pentanoate CAS Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 4-[1-(2-phenylmethoxyethyl)-4-piperidin-1-iumyl]phenol IUPAC Name: 3-carboxy-3,5-dihydroxy-5-oxopentanoate; 4-[1-(2-phenylmethoxyethyl)piperidin-1-ium-4-yl]phenol Traditional Name: 4-[1-(2-benzoxyethyl)piperidin-1-ium-4-yl]phenol; 3-carboxy-3,5-dihydroxy-5-keto-valerate Formula: C26H33NO9 MolecularWeight: 503.54152

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCC1C2=CC=C(C=C2)O)CCOCC3=CC=CC=C3.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

Isomeric SMILES

C1C[NH+](CCC1C2=CC=C(C=C2)O)CCOCC3=CC=CC=C3.C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O

InChI

InChI=1S/C20H25NO2.C6H8O7/c22-20-8-6-18(7-9-20)19-10-12-21(13-11-19)14-15-23-16-17-4-2-1-3-5-17;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-9,19,22H,10-16H2;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)