Chemical : (2R)-2-[(8-Carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
Casrn : 354583-69-0 |
MolName : (2R)-2-[(8-Carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate |
MolecularFormula : C33H66NO9P |
Smiles : CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(OCC[N+](C)(C)C)=O)OC(CCCCCCCC(O)=O)=O |
InChI : InChI=1S/C33H66NO9P/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27-40-29-31(30-42-44(38,39)41-28-26-34(2,3)4)43-33(37)25-22-19-17-18-21-24-32(35)36/h31H,5-30H2,1-4H3,(H-,35,36,38,39)/t31-/m1/s1 |
InChIK : ZDFOCDTXDPKJKA-WJOKGBTCSA-N |
CanonicalSyTyLFy : 70cd19d6bbff850f |
TotalMolweight : 651.859 |
Molweight : 651.859 |
MonoisotopicMass : 651.447521 |
CLogP : 1.8516 |
CLogS : -3.957 |
H Acceptors : 10 |
H Donors : 1 |
TotalSurfaceArea : 551.83 |
Relative PSA : 0.1864 |
PolarSurfaceArea : 141.23 |
Druglikeness : -67.259 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.68182 |
Molecula Flexibility : 0.66113 |
Molecular Complexity : 0.67019 |
Fragments : 1 |
Non HAtoms : 44 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 2 |
Rotatable Bond : 34 |
Sp3Atoms : 39 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
2 Click to Load Molecule - (2R)-2-[(8-Carboxyoctanoyl)oxy]-3-(hexadecyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate
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