Chemical : Magnesium butan-1-ide 2-ethylhexan-1-ide (1/1/1)
Casrn : 214402-25-2 |
MolName : Magnesium butan-1-ide 2-ethylhexan-1-ide (1/1/1) |
MolecularFormula : Mg.C8H17.C4H9 |
Smiles : [CH2-]CCC.[CH2-]C(CC)CCCC.[Mg+2] |
InChI : InChI=1S/C8H17.C4H9.Mg/c1-4-6-7-8(3)5-2;1-3-4-2;/h8H,3-7H2,1-2H3;1,3-4H2,2H3;/q2*-1;+2/t8-;;/m0../s1 |
InChIK : HNXATQOWAQCLMV-JZGIKJSDSA-N |
CanonicalSyTyLFy : c4234fc899169632 |
TotalMolweight : 194.643 |
Molweight : 113.223 |
MonoisotopicMass : 113.133025 |
CLogP : 2.9789 |
CLogS : -2.494 |
TotalSurfaceArea : 98.81 |
Druglikeness : -6.3966 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.875 |
Molecula Flexibility : 0.68758 |
Molecular Complexity : 0.53648 |
Fragments : 3 |
Non HAtoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |