2-[1-methyl-1-(2-phenoxyethyl)piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1,1-diphenyl-ethanolate

Systemtic Name: 2-[1-methyl-1-(2-phenoxyethyl)piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1,1-diphenyl-ethanolate Openeye Name: 2-[1-methyl-1-(2-phenoxyethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenyl-ethanolate CAS Name: 2-[[1-methyl-1-(2-phenoxyethyl)-3-piperidin-1-iumyl]oxy]-2-oxo-1,1-diphenylethanolate IUPAC Name: 2-[1-methyl-1-(2-phenoxyethyl)piperidin-1-ium-3-yl]oxy-2-oxo-1,1-diphenylethanolate Traditional Name: 2-keto-2-[1-methyl-1-(2-phenoxyethyl)piperidin-1-ium-3-yl]oxy-1,1-diphenyl-ethanolate Formula: C28H31NO4 MolecularWeight: 445.55004

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])CCOC4=CC=CC=C4

Isomeric SMILES

C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])CCOC4=CC=CC=C4

InChI

InChI=1S/C28H31NO4/c1-29(20-21-32-25-16-9-4-10-17-25)19-11-18-26(22-29)33-27(30)28(31,23-12-5-2-6-13-23)24-14-7-3-8-15-24/h2-10,12-17,26H,11,18-22H2,1H3