1-cyclohexyl-2-[(1R)-1-methyl-1-[2-oxidanylidene-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1-phenyl-ethanolate

Systemtic Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-[2-oxidanylidene-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxidanylidene-1-phenyl-ethanolate Openeye Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1-phenyl-ethanolate CAS Name: 1-cyclohexyl-2-[[(1R)-1-methyl-1-[2-oxo-2-(4-pyrimidinylamino)ethyl]-3-piperidin-1-iumyl]oxy]-2-oxo-1-phenylethanolate IUPAC Name: 1-cyclohexyl-2-[(1R)-1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]piperidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate Traditional Name: 1-cyclohexyl-2-keto-2-[(1R)-1-[2-keto-2-(4-pyrimidylamino)ethyl]-1-methyl-piperidin-1-ium-3-yl]oxy-1-phenyl-ethanolate Formula: C26H34N4O4 MolecularWeight: 466.57256

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)[O-])CC(=O)NC4=NC=NC=C4

Isomeric SMILES

C[N@+]1(CCCC(C1)OC(=O)C(C2CCCCC2)(C3=CC=CC=C3)[O-])CC(=O)NC4=NC=NC=C4

InChI

InChI=1S/C26H34N4O4/c1-30(18-24(31)29-23-14-15-27-19-28-23)16-8-13-22(17-30)34-25(32)26(33,20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2,4-5,9-10,14-15,19,21-22H,3,6-8,11-13,16-18H2,1H3,(H,27,28,29,31)/t22?,26?,30-/m1/s1