![N-[4-(Phenylbutyl)]-5-{[3'-(1""""-pyrenyl)propyl]carbonylamino}-pentanoylamide](/api/spectrum/23uUUsiAH3A/structure.png?h=300&w=458 "N-[4-(Phenylbutyl)]-5-{[3'-(1\"\"\"\"-pyrenyl)propyl]carbonylamino}-pentanoylamide")
| SpectraBase Compound ID | 9Xzni2v3wRH |
|---|---|
| InChI | InChI=1S/C35H38N2O2/c38-32(36-22-6-4-12-26-10-2-1-3-11-26)16-5-7-23-37-33(39)17-8-13-27-24-30-20-18-28-14-9-15-29-19-21-31(25-27)35(30)34(28)29/h1-3,9-11,14-15,18-21,24-25H,4-8,12-13,16-17,22-23H2,(H,36,38)(H,37,39) |
| InChIKey | KZKXNNQPACXTRO-UHFFFAOYSA-N |
| Mol Weight | 518.7 g/mol |
| Molecular Formula | C35H38N2O2 |
| Exact Mass | 518.293328 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 23uUUsiAH3A |
|---|---|
| Name | N-[4-(Phenylbutyl)]-5-{[3'-(1""""-pyrenyl)propyl]carbonylamino}-pentanoylamide |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 518.293328470 u |
| Formula | C35H38N2O2 |
| InChI | InChI=1S/C35H38N2O2/c38-32(36-22-6-4-12-26-10-2-1-3-11-26)16-5-7-23-37-33(39)17-8-13-27-24-30-20-18-28-14-9-15-29-19-21-31(25-27)35(30)34(28)29/h1-3,9-11,14-15,18-21,24-25H,4-8,12-13,16-17,22-23H2,(H,36,38)(H,37,39) |
| InChIKey | KZKXNNQPACXTRO-UHFFFAOYSA-N |
| Molecular Weight | 518.701 g/mol |
| SMILES | C=12C3=CC(=CC2=CC=C2C1C(C=C3)=CC=C2)CCCC(=O)NCCCCC(=O)NCCCCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.941108 |