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

Systemtic Name: 2-methoxyethyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: 2-methoxyethyl (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-methoxyethyl ester IUPAC Name: 2-methoxyethyl (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-methoxyethyl ester Formula: C25H28N5O3+ MolecularWeight: 446.52152

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H27N5O3/c1-32-15-16-33-25(31)20(17-26)23-24(28-22-10-6-5-9-21(22)27-23)30-13-11-29(12-14-30)18-19-7-3-2-4-8-19/h2-10,20H,11-16,18H2,1H3/p+1/t20-/m1/s1