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

Systemtic Name: methyl (2S)-2-cyano-2-[3-[4-(diphenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: methyl (2S)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-cyano-2-[3-[4-(diphenylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]acetic acid methyl ester IUPAC Name: methyl (2S)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-[3-(4-benzhydrylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-cyano-acetic acid methyl ester Formula: C29H28N5O2+ MolecularWeight: 478.56492

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

Isomeric SMILES

COC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)C(C4=CC=CC=C4)C5=CC=CC=C5

InChI

InChI=1S/C29H27N5O2/c1-36-29(35)23(20-30)26-28(32-25-15-9-8-14-24(25)31-26)34-18-16-33(17-19-34)27(21-10-4-2-5-11-21)22-12-6-3-7-13-22/h2-15,23,27H,16-19H2,1H3/p+1/t23-/m1/s1