(2S)-2-[4-[2-(2-methylphenoxy)ethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-[2-(2-methylphenoxy)ethanoyl]piperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[2-(2-methylphenoxy)-1-oxoethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C21H24N3O2+ MolecularWeight: 350.43416

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1OCC(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CC1=CC=CC=C1OCC(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C21H23N3O2/c1-17-7-5-6-10-20(17)26-16-21(25)24-13-11-23(12-14-24)19(15-22)18-8-3-2-4-9-18/h2-10,19H,11-14,16H2,1H3/p+1/t19-/m1/s1