| SpectraBase Spectrum ID |
8OH4BDsmGyx |
| Name |
N-Methyl-1-[2'-nitro-3',5'-dimethoxybenzyl]-6,7-(methylenedioxy)-3,4-dihydroisoisoquinolin-1-yl iodide |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
512.044431398 u |
| Formula |
C20H21IN2O6 |
| InChI |
InChI=1S/C20H21IN2O6/c1-22-5-4-12-7-16-17(29-11-28-16)9-15(12)20(22,21)10-13-6-14(26-2)8-18(27-3)19(13)23(24)25/h6-9H,4-5,10-11H2,1-3H3 |
| InChIKey |
GNCZUNFLFGFGNC-UHFFFAOYSA-N |
| Molecular Weight |
512.300 g/mol |
| SMILES |
C1(C=2C(=CC3=C(C2)OCO3)CCN1C)(CC=1C(N(=O)=O)=C(C=C(C1)OC)OC)I |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.952941 |
![N-Methyl-1-[2'-nitro-3',5'-dimethoxybenzyl]-6,7-(methylenedioxy)-3,4-dihydroisoisoquinolin-1-yl iodide](/api/spectrum/8OH4BDsmGyx/structure.png?h=300&w=458 "N-Methyl-1-[2'-nitro-3',5'-dimethoxybenzyl]-6,7-(methylenedioxy)-3,4-dihydroisoisoquinolin-1-yl iodide")
