Chemical : (2-{[Hydroxy(octadecylimino)methoxy]methyl}oxolan-2-yl)methyl 2-(4-hydroxy-1,3-thiazol-3-ium-3-yl)ethyl phosphate
Casrn : 102841-49-6 |
MolName : (2-{[Hydroxy(octadecylimino)methoxy]methyl}oxolan-2-yl)methyl 2-(4-hydroxy-1,3-thiazol-3-ium-3-yl)ethyl phosphate |
MolecularFormula : C30H55N2O8PS |
Smiles : CCCCCCCCCCCCCCCCCC/N=C(\O)/OCC1(COP([O-])(OCC[n+]2cscc2O)=O)OCCC1 |
InChI : InChI=1S/C30H55N2O8PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-31-29(34)37-25-30(19-18-22-38-30)26-40-41(35,36)39-23-21-32-27-42-24-28(32)33/h24,27H,2-23,25-26H2,1H3,(H2-,31,33,34,35,36) |
InChIK : JSOBEEYBBJHECE-UHFFFAOYSA-N |
CanonicalSyTyLFy : 947e5c0511ebaf4c |
TotalMolweight : 634.813 |
Molweight : 634.813 |
MonoisotopicMass : 634.341675 |
CLogP : 0.5307 |
CLogS : -4.534 |
H Acceptors : 10 |
H Donors : 2 |
TotalSurfaceArea : 512.88 |
Relative PSA : 0.25762 |
PolarSurfaceArea : 171.8 |
Druglikeness : -47.019 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.7619 |
Molecula Flexibility : 0.57013 |
Molecular Complexity : 0.75973 |
Fragments : 1 |
Non HAtoms : 42 |
NonCHAtoms : 12 |
Electronegative Atoms : 12 |
StereoCenters : 2 |
Rotatable Bond : 27 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 34 |
Aromatic Nitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
2 Click to Load Molecule - (2-{[Hydroxy(octadecylimino)methoxy]methyl}oxolan-2-yl)methyl 2-(4-hydroxy-1,3-thiazol-3-ium-3-yl)ethyl phosphate
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|