| SpectraBase Spectrum ID |
GesaGJWrabr |
| Name |
1-[5-(Dimethylamino)-2-[4-(dimethylamino)-2-iodo-benzyl]phenyl]oct-2-yn-1-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
502.148108625 u |
| Formula |
C25H31IN2O |
| InChI |
InChI=1S/C25H31IN2O/c1-6-7-8-9-10-11-25(29)23-17-21(27(2)3)14-12-19(23)16-20-13-15-22(28(4)5)18-24(20)26/h12-15,17-18H,6-9,16H2,1-5H3 |
| InChIKey |
IFEDQBPVYKAKSI-UHFFFAOYSA-N |
| Molecular Weight |
502.440 g/mol |
| SMILES |
C1(=C(CC=2C(=CC(=CC2)N(C)C)I)C=CC(=C1)N(C)C)C(C#CCCCCC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.835768 |
![1-[5-(Dimethylamino)-2-[4-(dimethylamino)-2-iodo-benzyl]phenyl]oct-2-yn-1-one](/api/spectrum/GesaGJWrabr/structure.png?h=300&w=458 "1-[5-(Dimethylamino)-2-[4-(dimethylamino)-2-iodo-benzyl]phenyl]oct-2-yn-1-one")
