Chemical : 4,4'-(Propane-1,3-diyl)bis(1,1-dimethylpiperidin-1-ium) diiodide
Casrn : 89043-66-3 |
MolName : 4,4'-(Propane-1,3-diyl)bis(1,1-dimethylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C17H36N2 |
Smiles : C[N+]1(C)CCC(CCCC2CC[N+](C)(C)CC2)CC1.[I-].[I-] |
InChI : InChI=1S/C17H36N2.2HI/c1-18(2)12-8-16(9-13-18)6-5-7-17-10-14-19(3,4)15-11-17;;/h16-17H,5-15H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : XELGWGSXQOLKOO-UHFFFAOYSA-L |
CanonicalSyTyLFy : 88700318644f651d |
TotalMolweight : 522.287 |
Molweight : 268.487 |
MonoisotopicMass : 268.287848 |
CLogP : -3.282 |
CLogS : -1.142 |
H Acceptors : 2 |
TotalSurfaceArea : 223.66 |
Relative PSA : -0.068139 |
Druglikeness : -3.6206 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.68421 |
Molecula Flexibility : 0.48308 |
Molecular Complexity : 0.56169 |
Fragments : 3 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 4 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 19 |
Symmetricatoms : 12 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
2 Click to Load Molecule - 4,4'-(Propane-1,3-diyl)bis(1,1-dimethylpiperidin-1-ium) diiodide
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