Chemical : 4,4'-[1,2-Phenylenebis(oxy)]bis(N-ethyl-N,N-dimethylbut-2-yn-1-aminium) diiodide
Casrn : 17124-32-2 |
MolName : 4,4'-[1,2-Phenylenebis(oxy)]bis(N-ethyl-N,N-dimethylbut-2-yn-1-aminium) diiodide |
MolecularFormula : I.I.C22H34N2O2 |
Smiles : CC[N+](C)(C)CC#CCOc(cccc1)c1OCC#CC[N+](C)(C)CC.[I-].[I-] |
InChI : InChI=1S/C22H34N2O2.2HI/c1-7-23(3,4)17-11-13-19-25-21-15-9-10-16-22(21)26-20-14-12-18-24(5,6)8-2;;/h9-10,15-16H,7-8,17-20H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : OBEKCKKUMYXQGX-UHFFFAOYSA-L |
CanonicalSyTyLFy : c0aaff57ed3a0521 |
TotalMolweight : 612.324 |
Molweight : 358.524 |
MonoisotopicMass : 358.262028 |
CLogP : -3.0618 |
CLogS : -4.94 |
H Acceptors : 4 |
TotalSurfaceArea : 320.74 |
Relative PSA : 0.014841 |
PolarSurfaceArea : 18.46 |
Druglikeness : -4.4758 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.69231 |
Molecula Flexibility : 0.43634 |
Molecular Complexity : 0.59188 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 10 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 14 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
2 Click to Load Molecule - 4,4'-[1,2-Phenylenebis(oxy)]bis(N-ethyl-N,N-dimethylbut-2-yn-1-aminium) diiodide
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