4-cyano-5-methyl-4-phenyl-hexanoate; [(1S)-1-phenylethyl]azanium

Systemtic Name: 4-cyano-5-methyl-4-phenyl-hexanoate; [(1S)-1-phenylethyl]azanium Openeye Name: 4-cyano-5-methyl-4-phenyl-hexanoate; [(1S)-1-phenylethyl]ammonium CAS Name: 4-cyano-5-methyl-4-phenylhexanoate; [(1S)-1-phenylethyl]ammonium IUPAC Name: 4-cyano-5-methyl-4-phenylhexanoate; [(1S)-1-phenylethyl]azanium Traditional Name: 4-cyano-5-methyl-4-phenyl-hexanoate; [(1S)-1-phenylethyl]ammonium Formula: C22H28N2O2 MolecularWeight: 352.46992

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(CCC(=O)[O-])(C#N)C1=CC=CC=C1.CC(C1=CC=CC=C1)[NH3+]

Isomeric SMILES

C[C@@H](C1=CC=CC=C1)[NH3+].CC(C)C(CCC(=O)[O-])(C#N)C1=CC=CC=C1

InChI

InChI=1S/C14H17NO2.C8H11N/c1-11(2)14(10-15,9-8-13(16)17)12-6-4-3-5-7-12;1-7(9)8-5-3-2-4-6-8/h3-7,11H,8-9H2,1-2H3,(H,16,17);2-7H,9H2,1H3/t;7-/m.0/s1