| SpectraBase Compound ID | 44eFyftYJA9 |
|---|---|
| InChI | InChI=1S/C69H113N3O4.2BrH/c1-46(2)48(5)18-20-50(7)58-26-28-60-56-24-22-52-42-54(30-34-66(52,9)62(56)32-36-68(58,60)11)75-64(73)44-71(14,15)40-38-70(13)39-41-72(16,17)45-65(74)76-55-31-35-67(10)53(43-55)23-25-57-61-29-27-59(69(61,12)37-33-63(57)67)51(8)21-19-49(6)47(3)4;;/h18-25,46-51,54-55,58-63H,26-45H2,1-17H3;2*1H/q+2;;/p-2/b20-18+,21-19+;;/t48-,49-,50+,51+,54-,55-,58+,59+,60-,61-,62-,63-,66-,67-,68+,69+;;/m0../s1 |
| InChIKey | IPDOABXIZMNUGQ-NIPNNJQVSA-L |
| Mol Weight | 1208.5 g/mol |
| Molecular Formula | C69H113Br2N3O4 |
| Exact Mass | 1205.709785 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Ki3NRWNHMNQ |
|---|---|
| Name | N,N,N',N',N''-PENTAMETHYL-1,4,7-TRIAZAHEPTANE-1,7-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-ERGOSTA-5,7,22-TRIENE)-AMMONIUM-DIBROMIDE |
| Compound Number | 5 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C69H113Br2N3O4 |
| InChI | InChI=1S/C69H113N3O4.2BrH/c1-46(2)48(5)18-20-50(7)58-26-28-60-56-24-22-52-42-54(30-34-66(52,9)62(56)32-36-68(58,60)11)75-64(73)44-71(14,15)40-38-70(13)39-41-72(16,17)45-65(74)76-55-31-35-67(10)53(43-55)23-25-57-61-29-27-59(69(61,12)37-33-63(57)67)51(8)21-19-49(6)47(3)4;;/h18-25,46-51,54-55,58-63H,26-45H2,1-17H3;2*1H/q+2;;/p-2/b20-18+,21-19+;;/t48-,49-,50+,51+,54-,55-,58+,59+,60-,61-,62-,63-,66-,67-,68+,69+;;/m0../s1 |
| InChIKey | IPDOABXIZMNUGQ-NIPNNJQVSA-L |
| Literature Reference Author | B.BRYCKI,H.KOENIG,I.KOWALCZYK,T.POSPIESZNY |
| Literature Reference Citation | MOLECULES,19,9419(2014) |
| Literature Reference DOI | 10.3390/molecules19079419 |
| Molecular Weight | 1208.482 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWIR15077 |