1-cyclohexyl-2-[(1R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1-phenyl-ethanolate

Systemtic Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1-phenyl-ethanolate Openeye Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenyl-ethanolate CAS Name: 1-cyclohexyl-2-[[(1R)-1-methyl-1-[3-(5-pyrimidinyl)propyl]-3-piperidin-1-iumyl]oxy]-2-oxo-1-phenylethanolate IUPAC Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-(3-pyrimidin-5-ylpropyl)piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate Traditional Name: 1-cyclohexyl-2-keto-2-[(1R)-1-methyl-1-[3-(5-pyrimidyl)propyl]piperidin-1-ium-3-yl]oxy-1-phenyl-ethanolate Formula: C27H37N3O3 MolecularWeight: 451.60098

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)[O-])CCCC4=CN=CN=C4

Isomeric SMILES

C[N@+]1(CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)[O-])CCCC4=CN=CN=C4

InChI

InChI=1S/C27H37N3O3/c1-30(16-8-10-22-18-28-21-29-19-22)17-9-15-25(20-30)33-26(31)27(32,23-11-4-2-5-12-23)24-13-6-3-7-14-24/h2,4-5,11-12,18-19,21,24-25H,3,6-10,13-17,20H2,1H3/t25?,27?,30-/m1/s1