Chemical : 4,4',4''-[Phosphoryltri(ethane-2,1-diyl)]tris(1-ethylpyridin-1-ium) triiodide
Casrn : 172421-42-0 |
MolName : 4,4',4''-[Phosphoryltri(ethane-2,1-diyl)]tris(1-ethylpyridin-1-ium) triiodide |
MolecularFormula : I.I.I.C27H39N3OP |
Smiles : CC[n+]1ccc(CCP(CCc2cc[n+](CC)cc2)(CCc2cc[n+](CC)cc2)=O)cc1.[I-].[I-].[I-] |
InChI : InChI=1S/C27H39N3OP.3HI/c1-4-28-16-7-25(8-17-28)13-22-32(31,23-14-26-9-18-29(5-2)19-10-26)24-15-27-11-20-30(6-3)21-12-27;;;/h7-12,16-21H,4-6,13-15,22-24H2,1-3H3;3*1H/q+3;;;/p-3 |
InChIK : MYGFCVWMALLUJH-UHFFFAOYSA-K |
CanonicalSyTyLFy : 51144159f5ff22cc |
TotalMolweight : 833.301 |
Molweight : 452.601 |
MonoisotopicMass : 452.283074 |
CLogP : -8.2961 |
CLogS : 0.993 |
H Acceptors : 4 |
TotalSurfaceArea : 369.07 |
Relative PSA : 0.068551 |
PolarSurfaceArea : 38.52 |
Druglikeness : -17.082 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : |
Shape Index : 0.53125 |
Molecula Flexibility : 0.61155 |
Molecular Complexity : 0.63799 |
Fragments : 4 |
Non HAtoms : 32 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 12 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 13 |
Symmetricatoms : 22 |
Aromatic Nitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
2 Click to Load Molecule - 4,4',4''-[Phosphoryltri(ethane-2,1-diyl)]tris(1-ethylpyridin-1-ium) triiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|