Chemical : [1-({[Hydroxy(diphenyl)acetyl]oxy}methyl)cyclohexyl]-N,N,N-trimethylmethanaminium iodide
Casrn : 39943-18-5 |
MolName : [1-({[Hydroxy(diphenyl)acetyl]oxy}methyl)cyclohexyl]-N,N,N-trimethylmethanaminium iodide |
MolecularFormula : I.C25H34NO3 |
Smiles : C[N+](C)(C)CC1(COC(C(c2ccccc2)(c2ccccc2)O)=O)CCCCC1.[I-] |
InChI : InChI=1S/C25H34NO3.HI/c1-26(2,3)19-24(17-11-6-12-18-24)20-29-23(27)25(28,21-13-7-4-8-14-21)22-15-9-5-10-16-22;/h4-5,7-10,13-16,28H,6,11-12,17-20H2,1-3H3;1H/q+1;/p-1 |
InChIK : QJFUGHBASDELSD-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6017cea2b0763049 |
TotalMolweight : 523.449 |
Molweight : 396.549 |
MonoisotopicMass : 396.253869 |
CLogP : 0.2905 |
CLogS : -3.124 |
H Acceptors : 4 |
H Donors : 1 |
TotalSurfaceArea : 313.42 |
Relative PSA : 0.090996 |
PolarSurfaceArea : 46.53 |
Druglikeness : -4.2042 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.41379 |
Molecula Flexibility : 0.52995 |
Molecular Complexity : 0.72855 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 8 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 15 |
Symmetricatoms : 12 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
2 Click to Load Molecule - [1-({[Hydroxy(diphenyl)acetyl]oxy}methyl)cyclohexyl]-N,N,N-trimethylmethanaminium iodide
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