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

Systemtic Name: 2-ethylbutyl (2R)-2-cyano-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanoate Openeye Name: 2-ethylbutyl (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 2-ethylbutyl ester IUPAC Name: 2-ethylbutyl (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 2-ethylbutyl ester Formula: C22H30N5O2+ MolecularWeight: 396.5059

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H29N5O2/c1-4-16(5-2)15-29-22(28)17(14-23)20-21(27-12-10-26(3)11-13-27)25-19-9-7-6-8-18(19)24-20/h6-9,16-17H,4-5,10-13,15H2,1-3H3/p+1/t17-/m0/s1