Chemical : (19,21-Dimethyl-34-pentylhentetracontyl)cyclohexane
Casrn : 62635-91-0 |
MolName : (19,21-Dimethyl-34-pentylhentetracontyl)cyclohexane |
MolecularFormula : C54H108 |
Smiles : CCCCCCCC(CCCCC)CCCCCCCCCCCCC(C)CC(C)CCCCCCCCCCCCCCCCCCC1CCCCC1 |
InChI : InChI=1S/C54H108/c1-5-7-9-28-37-45-53(44-34-8-6-2)46-38-31-27-23-19-18-21-25-30-36-43-52(4)50-51(3)42-35-29-24-20-16-14-12-10-11-13-15-17-22-26-32-39-47-54-48-40-33-41-49-54/h51-54H,5-50H2,1-4H3 |
InChIK : CPJZSZKBESODLB-UHFFFAOYSA-N |
CanonicalSyTyLFy : eff1bd71e7563d8c |
TotalMolweight : 757.452 |
Molweight : 757.452 |
MonoisotopicMass : 756.8451 |
CLogP : 22.97 |
CLogS : -14.67 |
TotalSurfaceArea : 732 |
Druglikeness : -18.533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.83333 |
Molecula Flexibility : 0.5743 |
Molecular Complexity : 0.61095 |
Fragments : 1 |
Non HAtoms : 54 |
StereoCenters : 3 |
Rotatable Bond : 44 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 54 |
Symmetricatoms : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |