Chemical : 1,1'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(1-methylpiperidin-1-ium) diiodide
Casrn : 15483-62-2 |
MolName : 1,1'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(1-methylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C22H42N2O4 |
Smiles : C[N+]1(CC2OC(CCC3OC(C[N+]4(C)CCCCC4)CO3)OC2)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C22H42N2O4.2HI/c1-23(11-5-3-6-12-23)15-19-17-25-21(27-19)9-10-22-26-18-20(28-22)16-24(2)13-7-4-8-14-24;;/h19-22H,3-18H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : MSIQIGAURZUAGG-UHFFFAOYSA-L |
CanonicalSyTyLFy : 84c39822ab995be3 |
TotalMolweight : 652.385 |
Molweight : 398.585 |
MonoisotopicMass : 398.314458 |
CLogP : -4.3508 |
CLogS : -1.326 |
H Acceptors : 6 |
TotalSurfaceArea : 305.94 |
Relative PSA : 0.080931 |
PolarSurfaceArea : 36.92 |
Druglikeness : -2.8335 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64286 |
Molecula Flexibility : 0.5423 |
Molecular Complexity : 0.71292 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 28 |
Symmetricatoms : 16 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
2 Click to Load Molecule - 1,1'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(1-methylpiperidin-1-ium) diiodide
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