Chemical : N,N,N-Trimethyl(5-methyl-1H-imidazol-4-yl)methanaminium iodide
Casrn : 88836-37-7 |
MolName : N,N,N-Trimethyl(5-methyl-1H-imidazol-4-yl)methanaminium iodide |
MolecularFormula : I.C8H16N3 |
Smiles : Cc1c(C[N+](C)(C)C)nc[nH]1.[I-] |
InChI : InChI=1S/C8H16N3.HI/c1-7-8(10-6-9-7)5-11(2,3)4;/h6H,5H2,1-4H3,(H,9,10);1H/q+1;/p-1 |
InChIK : DMMJRSZZJPTYFU-UHFFFAOYSA-M |
CanonicalSyTyLFy : 9e5d3e3c5552946f |
TotalMolweight : 281.136 |
Molweight : 154.236 |
MonoisotopicMass : 154.134422 |
CLogP : -3.0432 |
CLogS : -0.072 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 130.27 |
Relative PSA : 0.13311 |
PolarSurfaceArea : 28.68 |
Druglikeness : 0.81513 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.53504 |
Molecular Complexity : 0.65917 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |