Chemical : 1-Methyl-3-propylimidazolium iodide
Casrn : 119171-18-5 |
MolName : 1-Methyl-3-propylimidazolium iodide |
MolecularFormula : I.C7H13N2 |
Smiles : CCCn1c[n+](C)cc1.[I-] |
InChI : InChI=1S/C7H13N2.HI/c1-3-4-9-6-5-8(2)7-9;/h5-7H,3-4H2,1-2H3;1H/q+1;/p-1 |
InChIK : IVCMUVGRRDWTDK-UHFFFAOYSA-M |
CanonicalSyTyLFy : f7b9548f16c3545a |
TotalMolweight : 252.094 |
Molweight : 125.194 |
MonoisotopicMass : 125.107873 |
CLogP : -3.2606 |
CLogS : -0.032 |
H Acceptors : 2 |
TotalSurfaceArea : 111.8 |
Relative PSA : 0.086136 |
PolarSurfaceArea : 8.81 |
Druglikeness : 1.6538 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.77778 |
Molecula Flexibility : 0.53444 |
Molecular Complexity : 0.7083 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |