| SpectraBase Compound ID | D0S9dHph6sb |
|---|---|
| InChI | InChI=1S/C42H54N6O3/c43-37(28-31-13-4-1-5-14-31)40(49)46-22-10-19-34-25-35(20-11-23-47-41(50)38(44)29-32-15-6-2-7-16-32)27-36(26-34)21-12-24-48-42(51)39(45)30-33-17-8-3-9-18-33/h1-9,13-18,25-27,37-39H,10-12,19-24,28-30,43-45H2,(H,46,49)(H,47,50)(H,48,51) |
| InChIKey | MVYUCKWPORMDEE-UHFFFAOYSA-N |
| Mol Weight | 690.9 g/mol |
| Molecular Formula | C42H54N6O3 |
| Exact Mass | 690.42574 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Lr6MdwdHPLl |
|---|---|
| Name | 1,3,5-Tris(L-2-amino-3-phenyl-N-propylpropionamide)benzene tristrifluoroacetate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 690.425739620 u |
| Formula | C42H54N6O3 |
| InChI | InChI=1S/C42H54N6O3/c43-37(28-31-13-4-1-5-14-31)40(49)46-22-10-19-34-25-35(20-11-23-47-41(50)38(44)29-32-15-6-2-7-16-32)27-36(26-34)21-12-24-48-42(51)39(45)30-33-17-8-3-9-18-33/h1-9,13-18,25-27,37-39H,10-12,19-24,28-30,43-45H2,(H,46,49)(H,47,50)(H,48,51) |
| InChIKey | MVYUCKWPORMDEE-UHFFFAOYSA-N |
| Molecular Weight | 690.933 g/mol |
| SMILES | C(C(CC1=CC=CC=C1)N)(=O)NCCCC=1C=C(CCCNC(C(CC2=CC=CC=C2)N)=O)C=C(C1)CCCNC(C(CC1=CC=CC=C1)N)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.886307 |