(2S)-2-(4-tert-butylphenyl)-2-(4-ethanoylpiperazin-1-ium-1-yl)ethanenitrile

Systemtic Name: (2S)-2-(4-tert-butylphenyl)-2-(4-ethanoylpiperazin-1-ium-1-yl)ethanenitrile Openeye Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(4-tert-butylphenyl)acetonitrile CAS Name: (2S)-2-(4-acetyl-1-piperazin-1-iumyl)-2-(4-tert-butylphenyl)acetonitrile IUPAC Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(4-tert-butylphenyl)acetonitrile Traditional Name: (2S)-2-(4-acetylpiperazin-1-ium-1-yl)-2-(4-tert-butylphenyl)acetonitrile Formula: C18H26N3O+ MolecularWeight: 300.41854

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)N1CC[NH+](CC1)C(C#N)C2=CC=C(C=C2)C(C)(C)C

Isomeric SMILES

CC(=O)N1CC[NH+](CC1)[C@H](C#N)C2=CC=C(C=C2)C(C)(C)C

InChI

InChI=1S/C18H25N3O/c1-14(22)20-9-11-21(12-10-20)17(13-19)15-5-7-16(8-6-15)18(2,3)4/h5-8,17H,9-12H2,1-4H3/p+1/t17-/m1/s1