| SpectraBase Compound ID | JboINFBEuWa |
|---|---|
| InChI | InChI=1S/C39H48ClN4.ClH/c1-3-37-17-10-23-44(26-40)24-20-39(19-18-37)33(36(37)44)29-12-6-8-14-31(29)43(39)32-25-38(4-2)16-9-21-41-22-15-28-27-11-5-7-13-30(27)42(32)34(28)35(38)41;/h5-9,11-14,16,32-33,35-36H,3-4,10,15,17-26H2,1-2H3;1H/q+1;/p-1/t32?,33-,35+,36+,37?,38-,39-,44+;/m0./s1 |
| InChIKey | MXINWDDODVYPCK-HPEYYESBSA-M |
| Mol Weight | 643.7 g/mol |
| Molecular Formula | C39H48Cl2N4 |
| Exact Mass | 642.325603 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 79NcOjS1uMO |
|---|---|
| Name | N-(Chloromethyl)-Celastromelinium Chloride |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C39H48Cl2N4 |
| InChI | InChI=1S/C39H48ClN4.ClH/c1-3-37-17-10-23-44(26-40)24-20-39(19-18-37)33(36(37)44)29-12-6-8-14-31(29)43(39)32-25-38(4-2)16-9-21-41-22-15-28-27-11-5-7-13-30(27)42(32)34(28)35(38)41;/h5-9,11-14,16,32-33,35-36H,3-4,10,15,17-26H2,1-2H3;1H/q+1;/p-1/t32?,33-,35+,36+,37?,38-,39-,44+;/m0./s1 |
| InChIKey | MXINWDDODVYPCK-HPEYYESBSA-M |
| Molecular Weight | 643.747 g/mol |
| SMILES | [Cl-].c12[n]3C(C[C@]4([C@@]1(N(CCc2c1c3cccc1)CC=C4)[H])CC)N1[C@@]23[C@@]([C@]4([N@+](CC3)(CCl)CCCC4(CC2)CC)[H])([H])c2c1cccc2 |
| SPLASH | splash10-0pb9-2283090000-fa94ca9915a77f739f97 |
| Source of Spectrum | X2-54-378-11 |
| Wiley ID | 1603926 |