Chemical : 3,3'-[1,4-Phenylenebis(oxy)]bis(N,N,N-triethyl-2-hydroxypropan-1-aminium) diiodide
Casrn : 101296-07-5 |
MolName : 3,3'-[1,4-Phenylenebis(oxy)]bis(N,N,N-triethyl-2-hydroxypropan-1-aminium) diiodide |
MolecularFormula : I.I.C24H46N2O4 |
Smiles : CC[N+](CC)(CC)CC(COc(cc1)ccc1OCC(C[N+](CC)(CC)CC)O)O.[I-].[I-] |
InChI : InChI=1S/C24H46N2O4.2HI/c1-7-25(8-2,9-3)17-21(27)19-29-23-13-15-24(16-14-23)30-20-22(28)18-26(10-4,11-5)12-6;;/h13-16,21-22,27-28H,7-12,17-20H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : ACXQJNKSRORXLX-UHFFFAOYSA-L |
CanonicalSyTyLFy : 4f680a7e68aa6f10 |
TotalMolweight : 680.439 |
Molweight : 426.639 |
MonoisotopicMass : 426.345758 |
CLogP : -3.6534 |
CLogS : -1.51 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 353.88 |
Relative PSA : 0.087487 |
PolarSurfaceArea : 58.92 |
Druglikeness : -7.7543 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.6 |
Molecula Flexibility : 0.72696 |
Molecular Complexity : 0.62421 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 16 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 24 |
Symmetricatoms : 20 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
2 Click to Load Molecule - 3,3'-[1,4-Phenylenebis(oxy)]bis(N,N,N-triethyl-2-hydroxypropan-1-aminium) diiodide
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