![2-[4-(2-Amino-propylamino)-6-tetradecylamino-[1,3,5]triazin-2-ylamino]-ethanethiol bis trifluoroacetic acid salt](/api/spectrum/OElmbd1h7Y/structure.png?h=300&w=458 "2-[4-(2-Amino-propylamino)-6-tetradecylamino-[1,3,5]triazin-2-ylamino]-ethanethiol bis trifluoroacetic acid salt")
| SpectraBase Compound ID | 54c2I6rQeuF |
|---|---|
| InChI | InChI=1S/C22H45N7S.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20-27-21(25-17-14-15-23)29-22(28-20)26-18-19-30;2*3-2(4,5)1(6)7/h30H,2-19,23H2,1H3,(H3,24,25,26,27,28,29);2*(H,6,7) |
| InChIKey | ZXTJOHRDEHSNTI-UHFFFAOYSA-N |
| Mol Weight | 667.757 g/mol |
| Molecular Formula | C26H47F6N7O4S |
| Exact Mass | 667.331443 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | OElmbd1h7Y |
|---|---|
| Name | 2-[4-(2-Amino-propylamino)-6-tetradecylamino-[1,3,5]triazin-2-ylamino]-ethanethiol bis trifluoroacetic acid salt |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 667.331443169 u |
| Formula | C26H47F6N7O4S |
| InChI | InChI=1S/C22H45N7S.2C2HF3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-24-20-27-21(25-17-14-15-23)29-22(28-20)26-18-19-30;2*3-2(4,5)1(6)7/h30H,2-19,23H2,1H3,(H3,24,25,26,27,28,29);2*(H,6,7) |
| InChIKey | ZXTJOHRDEHSNTI-UHFFFAOYSA-N |
| Molecular Weight | 667.757 g/mol |
| SMILES | C(C(F)(F)F)(O)=O.C1(=NC(=NC(=N1)NCCCN)NCCCCCCCCCCCCCC)NCCS.C(C(F)(F)F)(O)=O |