Chemical : 1,1-Dimethyl-4-oxopiperidin-1-ium iodide
Casrn : 26822-37-7 |
MolName : 1,1-Dimethyl-4-oxopiperidin-1-ium iodide |
MolecularFormula : I.C7H14NO |
Smiles : C[N+](C)(CC1)CCC1=O.[I-] |
InChI : InChI=1S/C7H14NO.HI/c1-8(2)5-3-7(9)4-6-8;/h3-6H2,1-2H3;1H/q+1;/p-1 |
InChIK : LMQPCACOOKKMHW-UHFFFAOYSA-M |
CanonicalSyTyLFy : bd69e8a6185e7d53 |
TotalMolweight : 255.094 |
Molweight : 128.194 |
MonoisotopicMass : 128.107539 |
CLogP : -2.8117 |
CLogS : -0.15 |
H Acceptors : 2 |
TotalSurfaceArea : 103.19 |
Relative PSA : 0.052524 |
PolarSurfaceArea : 17.07 |
Druglikeness : -0.25489 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.21702 |
Molecular Complexity : 0.59947 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 7 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |