[(E)-(1-methyl-1,3-diazinan-1-ium-2-ylidene)methyl] (2S)-2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoate

Systemtic Name: [(E)-(1-methyl-1,3-diazinan-1-ium-2-ylidene)methyl] (2S)-2-cyclohexyl-2-oxidanyl-2-phenyl-ethanoate Openeye Name: [(E)-(1-methylhexahydropyrimidin-1-ium-2-ylidene)methyl] (2S)-2-cyclohexyl-2-hydroxy-2-phenyl-acetate CAS Name: (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetic acid [(E)-(1-methyl-1,3-diazinan-1-ium-2-ylidene)methyl] ester IUPAC Name: [(E)-(1-methyl-1,3-diazinan-1-ium-2-ylidene)methyl] (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate Traditional Name: (2S)-2-cyclohexyl-2-hydroxy-2-phenyl-acetic acid [(E)-(1-methylhexahydropyrimidin-1-ium-2-ylidene)methyl] ester Formula: C20H29N2O3+ MolecularWeight: 345.45586

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCCNC1=COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O

Isomeric SMILES

C[NH+]\1CCCN/C1=C\OC(=O)[C@](C2CCCCC2)(C3=CC=CC=C3)O

InChI

InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,15,17,21,24H,3,6-8,11-14H2,1H3/p+1/b18-15+/t20-/m1/s1