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

Systemtic Name: 1-cyclohexyl-2-[(3R)-1-methyl-1-[2-oxidanylidene-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxidanylidene-1-phenyl-ethanolate Openeye Name: 1-cyclohexyl-2-[(3R)-1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenyl-ethanolate CAS Name: 1-cyclohexyl-2-[[(3R)-1-methyl-1-[2-oxo-2-(4-pyrimidinylamino)ethyl]-3-pyrrolidin-1-iumyl]oxy]-2-oxo-1-phenylethanolate IUPAC Name: 1-cyclohexyl-2-[(3R)-1-methyl-1-[2-oxo-2-(pyrimidin-4-ylamino)ethyl]pyrrolidin-1-ium-3-yl]oxy-2-oxo-1-phenylethanolate Traditional Name: 1-cyclohexyl-2-keto-2-[(3R)-1-[2-keto-2-(4-pyrimidylamino)ethyl]-1-methyl-pyrrolidin-1-ium-3-yl]oxy-1-phenyl-ethanolate Formula: C25H32N4O4 MolecularWeight: 452.54598

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H32N4O4/c1-29(17-23(30)28-22-12-14-26-18-27-22)15-13-21(16-29)33-24(31)25(32,19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2,4-5,8-9,12,14,18,20-21H,3,6-7,10-11,13,15-17H2,1H3,(H,26,27,28,30)/t21-,25?,29?/m1/s1