Chemical : [4-(4-Formylphenoxy)butyl](triphenyl)phosphanium iodide
Casrn : 652968-36-0 |
MolName : [4-(4-Formylphenoxy)butyl](triphenyl)phosphanium iodide |
MolecularFormula : I.C29H28O2P |
Smiles : O=Cc(cc1)ccc1OCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-] |
InChI : InChI=1S/C29H28O2P.HI/c30-24-25-18-20-26(21-19-25)31-22-10-11-23-32(27-12-4-1-5-13-27,28-14-6-2-7-15-28)29-16-8-3-9-17-29;/h1-9,12-21,24H,10-11,22-23H2;1H/q+1;/p-1 |
InChIK : HCGOXLXSETYYOK-UHFFFAOYSA-M |
CanonicalSyTyLFy : 7524de6d4d7a14 |
TotalMolweight : 566.413 |
Molweight : 439.513 |
MonoisotopicMass : 439.182692 |
CLogP : 7.4836 |
CLogS : -7.529 |
H Acceptors : 2 |
TotalSurfaceArea : 350.62 |
Relative PSA : 0.065712 |
PolarSurfaceArea : 26.3 |
Druglikeness : -20.509 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : phosphonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.46626 |
Molecular Complexity : 0.68976 |
Fragments : 2 |
Non HAtoms : 32 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 24 |
Sp3Atoms : 6 |
Symmetricatoms : 16 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |