1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carboxylate

Systemtic Name: 1-(3,3-dimethyl-2-oxidanylidene-pentanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carboxylate Openeye Name: 1-(3,3-dimethyl-2-oxo-pentanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carboxylate CAS Name: 1-(3,3-dimethyl-1,2-dioxopentyl)-3-phenyl-1-propyl-2-piperidin-1-iumcarboxylate IUPAC Name: 1-(3,3-dimethyl-2-oxopentanoyl)-3-phenyl-1-propylpiperidin-1-ium-2-carboxylate Traditional Name: 1-(2-keto-3,3-dimethyl-pentanoyl)-3-phenyl-1-propyl-piperidin-1-ium-2-carboxylate Formula: C22H31NO4 MolecularWeight: 373.48584

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Descriptors Computed from Structure

Canonical SMILES:

CCC[N+]1(CCCC(C1C(=O)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)CC

Isomeric SMILES

CCC[N+]1(CCCC(C1C(=O)[O-])C2=CC=CC=C2)C(=O)C(=O)C(C)(C)CC

InChI

InChI=1S/C22H31NO4/c1-5-14-23(20(25)19(24)22(3,4)6-2)15-10-13-17(18(23)21(26)27)16-11-8-7-9-12-16/h7-9,11-12,17-18H,5-6,10,13-15H2,1-4H3