Chemical : 1,1-Dimethyl-4,5-dihydro-1H-imidazol-1-ium iodide
Casrn : 90399-15-8 |
MolName : 1,1-Dimethyl-4,5-dihydro-1H-imidazol-1-ium iodide |
MolecularFormula : I.C5H11N2 |
Smiles : C[N+]1(C)C=NCC1.[I-] |
InChI : InChI=1S/C5H11N2.HI/c1-7(2)4-3-6-5-7;/h5H,3-4H2,1-2H3;1H/q+1;/p-1 |
InChIK : JDDAGQYGZMQOQX-UHFFFAOYSA-M |
CanonicalSyTyLFy : b73fd9529ca93141 |
TotalMolweight : 226.056 |
Molweight : 99.1563 |
MonoisotopicMass : 99.092223 |
CLogP : -3.4638 |
CLogS : -0.195 |
H Acceptors : 2 |
TotalSurfaceArea : 82.68 |
Relative PSA : 0.047049 |
PolarSurfaceArea : 12.36 |
Druglikeness : -0.13434 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.57143 |
Molecular Complexity : 0.69315 |
Fragments : 2 |
Non HAtoms : 7 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 5 |
Symmetricatoms : 1 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |