hexyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate

Systemtic Name: hexyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: hexyl (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-cyano-2-[3-[4-(phenylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]acetic acid hexyl ester IUPAC Name: hexyl (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-[3-(4-benzylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetic acid hexyl ester Formula: C28H34N5O2+ MolecularWeight: 472.60186

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C28H33N5O2/c1-2-3-4-10-19-35-28(34)23(20-29)26-27(31-25-14-9-8-13-24(25)30-26)33-17-15-32(16-18-33)21-22-11-6-5-7-12-22/h5-9,11-14,23H,2-4,10,15-19,21H2,1H3/p+1/t23-/m1/s1