[(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanoate

Systemtic Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanoate Openeye Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate CAS Name: (2R)-2-cyano-2-[3-(4-methyl-1-piperazin-4-iumyl)-2-quinoxalinyl]acetic acid [(2S)-2-methylbutyl] ester IUPAC Name: [(2S)-2-methylbutyl] (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetate Traditional Name: (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetic acid [(2S)-2-methylbutyl] ester Formula: C21H28N5O2+ MolecularWeight: 382.47932

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N5O2/c1-4-15(2)14-28-21(27)16(13-22)19-20(26-11-9-25(3)10-12-26)24-18-8-6-5-7-17(18)23-19/h5-8,15-16H,4,9-12,14H2,1-3H3/p+1/t15-,16-/m0/s1