Chemical : (7-Carboxyheptyl)(triphenyl)phosphanium iodide
Casrn : 115476-04-5 |
MolName : (7-Carboxyheptyl)(triphenyl)phosphanium iodide |
MolecularFormula : I.C26H30O2P |
Smiles : OC(CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=O.[I-] |
InChI : InChI=1S/C26H29O2P.HI/c27-26(28)21-13-2-1-3-14-22-29(23-15-7-4-8-16-23,24-17-9-5-10-18-24)25-19-11-6-12-20-25;/h4-12,15-20H,1-3,13-14,21-22H2;1H |
InChIK : MDAYCDUQRMMRQH-UHFFFAOYSA-N |
CanonicalSyTyLFy : b9a667554525409e |
TotalMolweight : 532.396 |
Molweight : 405.496 |
MonoisotopicMass : 405.198342 |
CLogP : 7.0729 |
CLogS : -6.81 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 326.7 |
Relative PSA : 0.080012 |
PolarSurfaceArea : 37.3 |
Druglikeness : -24.915 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : phosphonium |
Shape Index : 0.48276 |
Molecula Flexibility : 0.48217 |
Molecular Complexity : 0.66348 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 11 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 9 |
Symmetricatoms : 14 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |