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

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

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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-])CCCC4=NC=NC=C4

Isomeric SMILES

C[N@+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)[O-])CCCC4=NC=NC=C4

InChI

InChI=1S/C27H31N3O3/c1-30(18-8-14-24-16-17-28-21-29-24)19-9-15-25(20-30)33-26(31)27(32,22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-7,10-13,16-17,21,25H,8-9,14-15,18-20H2,1H3/t25?,30-/m1/s1