Chemical : 3,3'-[1,3-Phenylenebis(oxy)]bis(2-hydroxy-N,N,N-trimethylpropan-1-aminium) diiodide
Casrn : 99999-48-1 |
MolName : 3,3'-[1,3-Phenylenebis(oxy)]bis(2-hydroxy-N,N,N-trimethylpropan-1-aminium) diiodide |
MolecularFormula : I.I.C18H34N2O4 |
Smiles : C[N+](C)(C)CC(COc1cccc(OCC(C[N+](C)(C)C)O)c1)O.[I-].[I-] |
InChI : InChI=1S/C18H34N2O4.2HI/c1-19(2,3)11-15(21)13-23-17-8-7-9-18(10-17)24-14-16(22)12-20(4,5)6;;/h7-10,15-16,21-22H,11-14H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : JBLZVGBEZDPJAD-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8e1317768823f3d2 |
TotalMolweight : 596.278 |
Molweight : 342.478 |
MonoisotopicMass : 342.251858 |
CLogP : -6.0912 |
CLogS : 0.29 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 271.32 |
Relative PSA : 0.11411 |
PolarSurfaceArea : 58.92 |
Druglikeness : -0.4535 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.625 |
Molecula Flexibility : 0.67057 |
Molecular Complexity : 0.60279 |
Fragments : 3 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 13 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
2 Click to Load Molecule - 3,3'-[1,3-Phenylenebis(oxy)]bis(2-hydroxy-N,N,N-trimethylpropan-1-aminium) diiodide
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