Chemical : Decyl(triphenyl)phosphanium iodide
Casrn : 51034-56-1 |
MolName : Decyl(triphenyl)phosphanium iodide |
MolecularFormula : I.C28H36P |
Smiles : CCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C28H36P.HI/c1-2-3-4-5-6-7-8-18-25-29(26-19-12-9-13-20-26,27-21-14-10-15-22-27)28-23-16-11-17-24-28;/h9-17,19-24H,2-8,18,25H2,1H3;1H/q+1;/p-1 |
InChIK : VGBHJWFEBLBTHG-UHFFFAOYSA-M |
CanonicalSyTyLFy : 892f2e94b055e389 |
TotalMolweight : 530.468 |
Molweight : 403.568 |
MonoisotopicMass : 403.255462 |
CLogP : 9.258 |
CLogS : -7.875 |
TotalSurfaceArea : 342.38 |
Druglikeness : -32.598 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.51724 |
Molecula Flexibility : 0.46857 |
Molecular Complexity : 0.6621 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 12 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 11 |
Symmetricatoms : 14 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |