Chemical : (2,2-Dipentadecyl-1,3-dioxolan-4-yl)methyl 2-(trimethylazaniumyl)ethyl phosphate
Casrn : 56078-22-9 |
MolName : (2,2-Dipentadecyl-1,3-dioxolan-4-yl)methyl 2-(trimethylazaniumyl)ethyl phosphate |
MolecularFormula : C39H80NO6P |
Smiles : CCCCCCCCCCCCCCCC1(CCCCCCCCCCCCCCC)OC(COP([O-])(OCC[N+](C)(C)C)=O)CO1 |
InChI : InChI=1S/C39H80NO6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39(33-31-29-27-25-23-21-19-17-15-13-11-9-7-2)43-36-38(46-39)37-45-47(41,42)44-35-34-40(3,4)5/h38H,6-37H2,1-5H3 |
InChIK : DEHLHEOSWIMUGA-UHFFFAOYSA-N |
CanonicalSyTyLFy : 52444f1d7cedd0c8 |
TotalMolweight : 690.039 |
Molweight : 690.039 |
MonoisotopicMass : 689.572326 |
CLogP : 6.3041 |
CLogS : -6.504 |
H Acceptors : 7 |
TotalSurfaceArea : 601.71 |
Relative PSA : 0.10583 |
PolarSurfaceArea : 86.86 |
Druglikeness : -51.906 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.65957 |
Molecula Flexibility : 0.62392 |
Molecular Complexity : 0.72232 |
Fragments : 1 |
Non HAtoms : 47 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 35 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 46 |
Symmetricatoms : 17 |
Amines : 1 |
AlkylAmines : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
2 Click to Load Molecule - (2,2-Dipentadecyl-1,3-dioxolan-4-yl)methyl 2-(trimethylazaniumyl)ethyl phosphate
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