hexyl (2S)-2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate

Systemtic Name: hexyl (2S)-2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]ethanoate Openeye Name: hexyl (2S)-2-cyano-2-[3-[4-[(E)-styryl]piperazin-4-ium-1-yl]quinoxalin-2-yl]acetate CAS Name: (2S)-2-cyano-2-[3-[4-[(E)-2-phenylethenyl]-1-piperazin-4-iumyl]-2-quinoxalinyl]acetic acid hexyl ester IUPAC Name: hexyl (2S)-2-cyano-2-[3-[4-[(E)-2-phenylethenyl]piperazin-4-ium-1-yl]quinoxalin-2-yl]acetate Traditional Name: (2S)-2-cyano-2-[3-[4-[(E)-styryl]piperazin-4-ium-1-yl]quinoxalin-2-yl]acetic acid hexyl ester Formula: C29H34N5O2+ MolecularWeight: 484.61256

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C29H33N5O2/c1-2-3-4-10-21-36-29(35)24(22-30)27-28(32-26-14-9-8-13-25(26)31-27)34-19-17-33(18-20-34)16-15-23-11-6-5-7-12-23/h5-9,11-16,24H,2-4,10,17-21H2,1H3/p+1/b16-15+/t24-/m1/s1