Chemical : 1-[(2-Fluorophenyl)methyl]-2-(2-hydroxy-1,3-diphenylpropan-2-yl)-1-methylpyrrolidin-1-ium iodide
Casrn : 79808-77-8 |
MolName : 1-[(2-Fluorophenyl)methyl]-2-(2-hydroxy-1,3-diphenylpropan-2-yl)-1-methylpyrrolidin-1-ium iodide |
MolecularFormula : I.C27H31NOF |
Smiles : C[N+](Cc(cccc1)c1F)(CCC1)C1C(Cc1ccccc1)(Cc1ccccc1)O.[I-] |
InChI : InChI=1S/C27H31FNO.HI/c1-29(21-24-15-8-9-16-25(24)28)18-10-17-26(29)27(30,19-22-11-4-2-5-12-22)20-23-13-6-3-7-14-23;/h2-9,11-16,26,30H,10,17-21H2,1H3;1H/q+1;/p-1 |
InChIK : FXPQYAUSYPDYSF-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8864a6920ba2f704 |
TotalMolweight : 531.447 |
Molweight : 404.547 |
MonoisotopicMass : 404.238967 |
CLogP : 2.0953 |
CLogS : -4.493 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 315.59 |
Relative PSA : 0.017364 |
PolarSurfaceArea : 20.23 |
Druglikeness : -2.5247 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.43333 |
Molecula Flexibility : 0.48018 |
Molecular Complexity : 0.79924 |
Fragments : 2 |
Non HAtoms : 30 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 9 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
2 Click to Load Molecule - 1-[(2-Fluorophenyl)methyl]-2-(2-hydroxy-1,3-diphenylpropan-2-yl)-1-methylpyrrolidin-1-ium iodide
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