Chemical : 1-Acetyl-3,4,4-trimethyl-4,5-dihydro-1H-imidazol-3-ium iodide
Casrn : 71254-90-5 |
MolName : 1-Acetyl-3,4,4-trimethyl-4,5-dihydro-1H-imidazol-3-ium iodide |
MolecularFormula : I.C8H15N2O |
Smiles : CC(C)(C1)[N+](C)=CN1C(C)=O.[I-] |
InChI : InChI=1S/C8H15N2O.HI/c1-7(11)10-5-8(2,3)9(4)6-10;/h6H,5H2,1-4H3;1H/q+1;/p-1 |
InChIK : WWIQOKAHYILQDH-UHFFFAOYSA-M |
CanonicalSyTyLFy : 23a1495329145a39 |
TotalMolweight : 282.12 |
Molweight : 155.22 |
MonoisotopicMass : 155.118438 |
CLogP : -0.0236 |
CLogS : -0.629 |
H Acceptors : 3 |
TotalSurfaceArea : 116.06 |
Relative PSA : 0.098139 |
PolarSurfaceArea : 23.32 |
Druglikeness : 2.2301 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.32892 |
Molecular Complexity : 0.75684 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 6 |
Symmetricatoms : 1 |
Amides : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |