Chemical : (2R)-2,3-Bis[(~2~H_35_)octadecanoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
Casrn : 56952-01-3 |
MolName : (2R)-2,3-Bis[(~2~H_35_)octadecanoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate |
MolecularFormula : C44H18NO8D70P |
Smiles : [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(OC[C@H](COP([O-])(OCC[N+](C) |
InChI : InChI=1S/C44H88NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h42H,6-41H2,1-5H3/t42-/m1/s1/i1D3,2D3,6D2,7D2,8D2,9D2,10D2,11D2,12D2,13D2,14D2,15 |
InChIK : NRJAVPSFFCBXDT-MNVUKWGGSA-N |
CanonicalSyTyLFy : 7061eef93f8d191b |
TotalMolweight : 860.587 |
Molweight : 860.587 |
MonoisotopicMass : 860.057006 |
CLogP : 7.7767 |
CLogS : -7.434 |
H Acceptors : 9 |
TotalSurfaceArea : 695.34 |
Relative PSA : 0.12909 |
PolarSurfaceArea : 121 |
Druglikeness : -33.654 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium; unwanted atom |
Shape Index : 0.33871 |
Molecula Flexibility : 0.57919 |
Molecular Complexity : 1.1175 |
Fragments : 1 |
Non HAtoms : 124 |
NonCHAtoms : 80 |
Electronegative Atoms : 10 |
StereoCenters : 2 |
Rotatable Bond : 46 |
Sp3Atoms : 49 |
Symmetricatoms : 38 |
Amines : 1 |
AlkylAmines : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - (2R)-2,3-Bis[(~2~H_35_)octadecanoyloxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
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