| SpectraBase Compound ID | 3DgZHrGG8EF |
|---|---|
| InChI | InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3/t30-,31+/m1/s1 |
| InChIKey | CVTMENNEXOZZEZ-JSOSNVBQSA-N |
| Mol Weight | 452.6 g/mol |
| Molecular Formula | C31H36N2O |
| Exact Mass | 452.282764 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 1eWH7UWuocZ |
|---|---|
| Name | Ezlopitant , dehydro- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 452.282763786 u |
| Formula | C31H36N2O |
| InChI | InChI=1S/C31H36N2O/c1-22(2)26-14-15-28(34-3)27(20-26)21-32-30-25-16-18-33(19-17-25)31(30)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-15,20,25,29-32H,1,16-19,21H2,2-3H3/t30-,31+/m1/s1 |
| InChIKey | CVTMENNEXOZZEZ-JSOSNVBQSA-N |
| Molecular Weight | 452.642 g/mol |
| SMILES | C=C(C)C1=CC=C(C(CN[C@@]2(C3CCN([C@]2(C(C2=CC=CC=C2)C2=CC=CC=C2)[H])CC3)[H])=C1)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.927534 |