(2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-N-prop-2-enyl-ethanamide

Systemtic Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-N-prop-2-enyl-ethanamide Openeye Name: (2S)-N-allyl-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-acetamide CAS Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazin-4-iumyl]-2-quinoxalinyl]-2-cyano-N-prop-2-enylacetamide IUPAC Name: (2S)-2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-4-ium-1-yl]quinoxalin-2-yl]-2-cyano-N-prop-2-enylacetamide Traditional Name: (2S)-N-allyl-2-cyano-2-[3-(4-piperonylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetamide Formula: C26H27N6O3+ MolecularWeight: 471.53098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H26N6O3/c1-2-9-28-26(33)19(15-27)24-25(30-21-6-4-3-5-20(21)29-24)32-12-10-31(11-13-32)16-18-7-8-22-23(14-18)35-17-34-22/h2-8,14,19H,1,9-13,16-17H2,(H,28,33)/p+1/t19-/m1/s1