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

Systemtic Name: methyl (2S)-2-cyano-2-[3-[4-(phenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: methyl (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 methyl ester IUPAC Name: methyl (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 methyl ester Formula: C23H24N5O2+ MolecularWeight: 402.46896

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H23N5O2/c1-30-23(29)18(15-24)21-22(26-20-10-6-5-9-19(20)25-21)28-13-11-27(12-14-28)16-17-7-3-2-4-8-17/h2-10,18H,11-14,16H2,1H3/p+1/t18-/m1/s1