SpectraBase Spectrum ID |
Ia36lDE15FZ |
Name |
(3E,6E)-3,6-bis(4-Ethoxybenzylidene)piperazine-2,5-quinone |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
378.157957192 u |
Formula |
C22H22N2O4 |
InChI |
InChI=1S/C22H22N2O4/c1-3-27-17-9-5-15(6-10-17)13-19-21(25)24-20(22(26)23-19)14-16-7-11-18(12-8-16)28-4-2/h5-14H,3-4H2,1-2H3,(H,23,26)(H,24,25)/b19-13+,20-14+ |
InChIKey |
ITACUZYKZQMZPS-IWGRKNQJSA-N |
Molecular Weight |
378.428 g/mol |
SMILES |
C1(N\C(C(N\C1=C/C=1C=CC(=CC1)OCC)=O)=C/C=1C=CC(=CC1)OCC)=O |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.955489 |