Chemical : N-[2-(Hexadecyloxy)ethyl]-3-hydroxy-N,N-dimethylpropan-1-aminium iodide
Casrn : 119980-19-7 |
MolName : N-[2-(Hexadecyloxy)ethyl]-3-hydroxy-N,N-dimethylpropan-1-aminium iodide |
MolecularFormula : I.C23H50NO2 |
Smiles : CCCCCCCCCCCCCCCCOCC[N+](C)(C)CCCO.[I-] |
InChI : InChI=1S/C23H50NO2.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-23-20-24(2,3)19-18-21-25;/h25H,4-23H2,1-3H3;1H/q+1;/p-1 |
InChIK : ZBAWIHZRZUWRMQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : dcb3d11e550e9945 |
TotalMolweight : 499.555 |
Molweight : 372.655 |
MonoisotopicMass : 372.384154 |
CLogP : 3.536 |
CLogS : -3.606 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 347.71 |
Relative PSA : 0.04452 |
PolarSurfaceArea : 29.46 |
Druglikeness : -27.523 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.92308 |
Molecula Flexibility : 0.61343 |
Molecular Complexity : 0.45984 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 21 |
Sp3Atoms : 26 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
2 Click to Load Molecule - N-[2-(Hexadecyloxy)ethyl]-3-hydroxy-N,N-dimethylpropan-1-aminium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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