butyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate

Systemtic Name: butyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-ethanoate Openeye Name: butyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetate CAS Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]-2-cyanoacetic acid butyl ester IUPAC Name: butyl (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyanoacetate Traditional Name: (2S)-2-cyano-2-[3-(4-piperonylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetic acid butyl ester Formula: C27H30N5O4+ MolecularWeight: 488.5582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

CCCCOC(=O)[C@H](C#N)C1=NC2=CC=CC=C2N=C1N3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C27H29N5O4/c1-2-3-14-34-27(33)20(16-28)25-26(30-22-7-5-4-6-21(22)29-25)32-12-10-31(11-13-32)17-19-8-9-23-24(15-19)36-18-35-23/h4-9,15,20H,2-3,10-14,17-18H2,1H3/p+1/t20-/m1/s1