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1-(2,4-dimethoxybenzyl)-4-(1H-indol-3-ylmethyl)piperazinediium oxalate

View entire compound with spectra: 2 NMR

1-(2,4-dimethoxybenzyl)-4-(1H-indol-3-ylmethyl)piperazinediium oxalate
SpectraBase Compound ID AbFtte8DS0H
InChI InChI=1S/C22H27N3O2.C2H2O4/c1-26-19-8-7-17(22(13-19)27-2)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKey PGWKTHXENYMTOS-UHFFFAOYSA-N
Mol Weight 455.51 g/mol
Molecular Formula C24H29N3O6
Exact Mass 455.205636 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JCooXvYj6Am
Name 1-(2,4-Dimethoxybenzyl)-4-(1H-indol-3-ylmethyl)piperazinediium oxalate
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 455.205635660 u
Formula C24H29N3O6
InChI InChI=1S/C22H27N3O2.C2H2O4/c1-26-19-8-7-17(22(13-19)27-2)15-24-9-11-25(12-10-24)16-18-14-23-21-6-4-3-5-20(18)21;3-1(4)2(5)6/h3-8,13-14,23H,9-12,15-16H2,1-2H3;(H,3,4)(H,5,6)
InChIKey PGWKTHXENYMTOS-UHFFFAOYSA-N
Molecular Weight 455.511 g/mol
SMILES C([O-])(=O)C([O-])=O.N1C2=C(C(=C1)C[NH+]1CC[NH+](CC1)CC=1C(=CC(=CC1)OC)OC)C=CC=C2