Chemical : 1,1'-[Oxydi(ethane-2,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
Casrn : 63916-19-8 |
MolName : 1,1'-[Oxydi(ethane-2,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C16H34N2O |
Smiles : C[N+]1(CCOCC[N+]2(C)CCCCC2)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C16H34N2O.2HI/c1-17(9-5-3-6-10-17)13-15-19-16-14-18(2)11-7-4-8-12-18;;/h3-16H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : MQGDTPQAUCBQDD-UHFFFAOYSA-L |
CanonicalSyTyLFy : 1b2d382d1a8fab3e |
TotalMolweight : 524.259 |
Molweight : 270.459 |
MonoisotopicMass : 270.267113 |
CLogP : -4.4637 |
CLogS : -0.533 |
H Acceptors : 3 |
TotalSurfaceArea : 225.42 |
Relative PSA : -0.023245 |
PolarSurfaceArea : 9.23 |
Druglikeness : -5.9862 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.68421 |
Molecula Flexibility : 0.65034 |
Molecular Complexity : 0.50377 |
Fragments : 3 |
Non HAtoms : 19 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 19 |
Symmetricatoms : 11 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
2 Click to Load Molecule - 1,1'-[Oxydi(ethane-2,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
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