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

Systemtic Name: 2-ethylbutyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: 2-ethylbutyl (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 2-ethylbutyl ester IUPAC Name: 2-ethylbutyl (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 2-ethylbutyl ester Formula: C28H34N5O2+ MolecularWeight: 472.60186

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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