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

Systemtic Name: propan-2-yl (2S)-2-cyano-2-[3-[4-(diphenylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: isopropyl (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 propan-2-yl ester IUPAC Name: propan-2-yl (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 isopropyl ester Formula: C31H32N5O2+ MolecularWeight: 506.61808

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)OC(=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/C31H31N5O2/c1-22(2)38-31(37)25(21-32)28-30(34-27-16-10-9-15-26(27)33-28)36-19-17-35(18-20-36)29(23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-16,22,25,29H,17-20H2,1-2H3/p+1/t25-/m1/s1