2-[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-4-yl]oxy-2-oxidanylidene-1,1-diphenyl-ethanolate

Systemtic Name: 2-[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-4-yl]oxy-2-oxidanylidene-1,1-diphenyl-ethanolate Openeye Name: 2-[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-4-yl]oxy-2-oxo-1,1-diphenyl-ethanolate CAS Name: 2-[[1-methyl-1-[3-(2-pyrimidinyl)propyl]-4-piperidin-1-iumyl]oxy]-2-oxo-1,1-diphenylethanolate IUPAC Name: 2-[1-methyl-1-(3-pyrimidin-2-ylpropyl)piperidin-1-ium-4-yl]oxy-2-oxo-1,1-diphenylethanolate Traditional Name: 2-keto-2-[1-methyl-1-[3-(2-pyrimidyl)propyl]piperidin-1-ium-4-yl]oxy-1,1-diphenyl-ethanolate Formula: C27H31N3O3 MolecularWeight: 445.55334

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])CCCC4=NC=CC=N4

Isomeric SMILES

C[N+]1(CCC(CC1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])CCCC4=NC=CC=N4

InChI

InChI=1S/C27H31N3O3/c1-30(19-8-14-25-28-17-9-18-29-25)20-15-24(16-21-30)33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,9-13,17-18,24H,8,14-16,19-21H2,1H3