ethyl (2S)-2-cyano-2-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)quinoxalin-2-yl]ethanoate

Systemtic Name: ethyl (2S)-2-cyano-2-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)quinoxalin-2-yl]ethanoate Openeye Name: ethyl (2S)-2-cyano-2-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-2-quinoxalinyl]acetic acid ethyl ester IUPAC Name: ethyl (2S)-2-cyano-2-[3-(4-pyridin-1-ium-2-ylpiperazin-1-yl)quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-(4-pyridin-1-ium-2-ylpiperazino)quinoxalin-2-yl]acetic acid ethyl ester Formula: C22H23N6O2+ MolecularWeight: 403.45702

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=CC=[NH+]4

Isomeric SMILES

CCOC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)C4=CC=CC=[NH+]4

InChI

InChI=1S/C22H22N6O2/c1-2-30-22(29)16(15-23)20-21(26-18-8-4-3-7-17(18)25-20)28-13-11-27(12-14-28)19-9-5-6-10-24-19/h3-10,16H,2,11-14H2,1H3/p+1/t16-/m1/s1