(2S)-N-butyl-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanamide

Systemtic Name: (2S)-N-butyl-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanamide Openeye Name: (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-N-butyl-2-cyano-acetamide CAS Name: (2S)-N-butyl-2-cyano-2-[3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]acetamide IUPAC Name: (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-N-butyl-2-cyanoacetamide Traditional Name: (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-N-butyl-2-cyano-acetamide Formula: C26H31N6O+ MolecularWeight: 443.56394

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC=CC=C4

Isomeric SMILES

CCCCNC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC=CC=C4

InChI

InChI=1S/C26H30N6O/c1-2-3-13-28-26(33)21(18-27)24-25(30-23-12-8-7-11-22(23)29-24)32-16-14-31(15-17-32)19-20-9-5-4-6-10-20/h4-12,21H,2-3,13-17,19H2,1H3,(H,28,33)/p+1/t21-/m1/s1