Chemical : [6-(Benzyloxy)-4-methylhexyl](triphenyl)phosphanium iodide
Casrn : 110762-62-4 |
MolName : [6-(Benzyloxy)-4-methylhexyl](triphenyl)phosphanium iodide |
MolecularFormula : I.C32H36OP |
Smiles : CC(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)CCOCc1ccccc1.[I-] |
InChI : InChI=1S/C32H36OP.HI/c1-28(24-25-33-27-29-16-6-2-7-17-29)15-14-26-34(30-18-8-3-9-19-30,31-20-10-4-11-21-31)32-22-12-5-13-23-32;/h2-13,16-23,28H,14-15,24-27H2,1H3;1H/q+1;/p-1/t28-;/m0./s1 |
InChIK : HGAXQOAGGCAONS-JCOPYZAKSA-M |
CanonicalSyTyLFy : 51a6857de8a3b8d9 |
TotalMolweight : 594.511 |
Molweight : 467.611 |
MonoisotopicMass : 467.250377 |
CLogP : 8.578 |
CLogS : -7.899 |
H Acceptors : 1 |
TotalSurfaceArea : 383.36 |
Relative PSA : 0.026085 |
PolarSurfaceArea : 9.23 |
Druglikeness : -17.808 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.52095 |
Molecular Complexity : 0.68629 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 12 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 10 |
Symmetricatoms : 16 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |