Chemical : 3,17-Bis(1-methylpyrrolidin-1-ium-1-yl)androst-9(11)-ene diiodide
Casrn : 79868-89-6 |
MolName : 3,17-Bis(1-methylpyrrolidin-1-ium-1-yl)androst-9(11)-ene diiodide |
MolecularFormula : I.I.C29H50N2 |
Smiles : C[C@]1([C@@H](CC2)[C@H](CC[C@H](C3)[C@]4(C)CC[C@H]3[N+]3(C)CCCC3)C4=CC1)[C@H]2[N+]1(C)CCCC1.[I-].[I-] |
InChI : InChI=1S/C29H50N2.2HI/c1-28-15-13-23(30(3)17-5-6-18-30)21-22(28)9-10-24-25-11-12-27(31(4)19-7-8-20-31)29(25,2)16-14-26(24)28;;/h14,22-25,27H,5-13,15-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23-,24-,25-,27-,28+,29+;;/m1../s1 |
InChIK : HNWZERWXVHYEQG-GRRNIGHSSA-L |
CanonicalSyTyLFy : ee115515ac6e9875 |
TotalMolweight : 680.53 |
Molweight : 426.73 |
MonoisotopicMass : 426.397398 |
CLogP : -0.8265 |
CLogS : -4.112 |
H Acceptors : 2 |
TotalSurfaceArea : 321.49 |
Relative PSA : -0.047404 |
Druglikeness : 0.070646 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.48387 |
Molecula Flexibility : 0.25417 |
Molecular Complexity : 0.96208 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 7 |
Rotatable Bond : 2 |
Rings Closures : 6 |
Small Rings : 6 |
Sp3Atoms : 29 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - 3,17-Bis(1-methylpyrrolidin-1-ium-1-yl)androst-9(11)-ene diiodide
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