Chemical : 2,17-Bis(1-methylpiperidin-1-ium-1-yl)androstane-3,16-diol diiodide
Casrn : 50588-12-0 |
MolName : 2,17-Bis(1-methylpiperidin-1-ium-1-yl)androstane-3,16-diol diiodide |
MolecularFormula : I.I.C31H56N2O2 |
Smiles : C[C@](CC1)([C@@H](C[C@@H]2O)[C@H](CC3)[C@H]1[C@@](C)(C[C@@H]1[N+]4(C)CCCCC4)[C@@H]3C[C@@H]1O)[C@H]2[N+]1(C)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C31H56N2O2.2HI/c1-30-14-13-24-23(25(30)20-28(35)29(30)33(4)17-9-6-10-18-33)12-11-22-19-27(34)26(21-31(22,24)2)32(3)15-7-5-8-16-32;;/h22-29,34-35H,5-21H2,1-4H3;2*1H/q+2;;/p-2/t22-,23+,24+,25+,26+,27+,28-,29-,30+,31+;;/m1../s1 |
InChIK : UPELLUMKKDIOHA-VZUUAZIKSA-L |
CanonicalSyTyLFy : b5e1df1fa0fedf84 |
TotalMolweight : 742.598 |
Molweight : 488.798 |
MonoisotopicMass : 488.434178 |
CLogP : -1.7422 |
CLogS : -4.118 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 360.74 |
Relative PSA : 0.030382 |
PolarSurfaceArea : 40.46 |
Druglikeness : -1.8782 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45714 |
Molecula Flexibility : 0.31188 |
Molecular Complexity : 0.98262 |
Fragments : 3 |
Non HAtoms : 35 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 10 |
Rotatable Bond : 2 |
Rings Closures : 6 |
Small Rings : 6 |
Sp3Atoms : 35 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
2 Click to Load Molecule - 2,17-Bis(1-methylpiperidin-1-ium-1-yl)androstane-3,16-diol diiodide
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