| SpectraBase Compound ID | HLjHf4L7Msz |
|---|---|
| InChI | InChI=1S/C65H112N2O4.2BrH/c1-44(2)18-15-20-46(5)54-26-28-56-52-24-22-48-40-50(30-34-62(48,7)58(52)32-36-64(54,56)9)70-60(68)42-66(11,12)38-17-39-67(13,14)43-61(69)71-51-31-35-63(8)49(41-51)23-25-53-57-29-27-55(47(6)21-16-19-45(3)4)65(57,10)37-33-59(53)63;;/h22-23,44-47,50-59H,15-21,24-43H2,1-14H3;2*1H/q+2;;/p-2/t46-,47-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,62+,63+,64-,65-;;/m1../s1 |
| InChIKey | QAATWAQYIZKNDR-LBRQRBGPSA-L |
| Mol Weight | 1145.4 g/mol |
| Molecular Formula | C65H112Br2N2O4 |
| Exact Mass | 1142.698886 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4ehIvQ7R9vJ |
|---|---|
| Name | TRIMETHYLENE-1,3-BIS-(N,N'-DIMETHYL-N,N'-3-BETA-ACETATE-CHOLEST-5-ENE)-AMMONIUM-DIBROMIDE |
| Compound Number | 7 |
| Copyright | Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved. |
| Formula | C65H112Br2N2O4 |
| InChI | InChI=1S/C65H112N2O4.2BrH/c1-44(2)18-15-20-46(5)54-26-28-56-52-24-22-48-40-50(30-34-62(48,7)58(52)32-36-64(54,56)9)70-60(68)42-66(11,12)38-17-39-67(13,14)43-61(69)71-51-31-35-63(8)49(41-51)23-25-53-57-29-27-55(47(6)21-16-19-45(3)4)65(57,10)37-33-59(53)63;;/h22-23,44-47,50-59H,15-21,24-43H2,1-14H3;2*1H/q+2;;/p-2/t46-,47-,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+,62+,63+,64-,65-;;/m1../s1 |
| InChIKey | QAATWAQYIZKNDR-LBRQRBGPSA-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 | 1145.423 g/mol |
| Solvent | CDCl3 |
| Source File Reference | UWIR15079 |