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

Systemtic Name: butyl (2S)-2-cyano-2-[3-[4-(diphenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: butyl (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 butyl ester IUPAC Name: butyl (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 butyl ester Formula: C32H34N5O2+ MolecularWeight: 520.64466

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CCCCOC(=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/C32H33N5O2/c1-2-3-22-39-32(38)26(23-33)29-31(35-28-17-11-10-16-27(28)34-29)37-20-18-36(19-21-37)30(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-17,26,30H,2-3,18-22H2,1H3/p+1/t26-/m1/s1