(2S)-2-[4-(4-tert-butylphenyl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile

Systemtic Name: (2S)-2-[4-(4-tert-butylphenyl)carbonylpiperazin-1-ium-1-yl]-2-phenyl-ethanenitrile Openeye Name: (2S)-2-[4-(4-tert-butylbenzoyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile CAS Name: (2S)-2-[4-[(4-tert-butylphenyl)-oxomethyl]-1-piperazin-1-iumyl]-2-phenylacetonitrile IUPAC Name: (2S)-2-[4-(4-tert-butylbenzoyl)piperazin-1-ium-1-yl]-2-phenylacetonitrile Traditional Name: (2S)-2-[4-(4-tert-butylbenzoyl)piperazin-1-ium-1-yl]-2-phenyl-acetonitrile Formula: C23H28N3O+ MolecularWeight: 362.48792

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)C(C#N)C3=CC=CC=C3

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)N2CC[NH+](CC2)[C@H](C#N)C3=CC=CC=C3

InChI

InChI=1S/C23H27N3O/c1-23(2,3)20-11-9-19(10-12-20)22(27)26-15-13-25(14-16-26)21(17-24)18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3/p+1/t21-/m1/s1