Chemical : (2,4-Dimethyl-3-oxocyclopentyl)-N,N,N-trimethylmethanaminium iodide
Casrn : 60889-02-3 |
MolName : (2,4-Dimethyl-3-oxocyclopentyl)-N,N,N-trimethylmethanaminium iodide |
MolecularFormula : I.C11H22NO |
Smiles : CC(CC(C[N+](C)(C)C)C1C)C1=O.[I-] |
InChI : InChI=1S/C11H22NO.HI/c1-8-6-10(7-12(3,4)5)9(2)11(8)13;/h8-10H,6-7H2,1-5H3;1H/q+1;/p-1 |
InChIK : GUOXCGQKAVSQKH-UHFFFAOYSA-M |
CanonicalSyTyLFy : 41b8bb7d35d2c494 |
TotalMolweight : 311.202 |
Molweight : 184.302 |
MonoisotopicMass : 184.170139 |
CLogP : -1.8348 |
CLogS : -0.87 |
H Acceptors : 2 |
TotalSurfaceArea : 149.95 |
Relative PSA : 0.036145 |
PolarSurfaceArea : 17.07 |
Druglikeness : 0.62579 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.53846 |
Molecula Flexibility : 0.57504 |
Molecular Complexity : 0.66789 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 11 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
2 Click to Load Molecule - (2,4-Dimethyl-3-oxocyclopentyl)-N,N,N-trimethylmethanaminium iodide
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