2,3-Bis[(5-phenylpentanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
Formula:C30H44NO8P
CAS:100031-76-3
| Property | Value |
| Casrn | 100031-76-3 |
| MolName | 2,3-Bis[(5-phenylpentanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate |
| MolecularFormula | C30H44NO8P |
| Smiles | C[N+](C)(C)CCOP([O-])(OCC(COC(CCCCc1ccccc1)=O)OC(CCCCc1ccccc1)=O)=O |
| InChI | InChI=1S/C30H44NO8P/c1-31(2,3)22-23-37-40(34,35)38-25-28(39-30(33)21-13-11-19-27-16-8-5-9-17-27)24-36-29(32)20-12-10-18-26-14-6-4-7-15-26/h4-9,14-17,28H,10-13,18-25H2,1-3H3 |
| InChIK | XDWHTDGBGLKLMJ-UHFFFAOYSA-N |
| CanonicalSyTyLFy | 92b291a16a4a2350 |
| TotalMolweight | 577.652 |
| Molweight | 577.652 |
| MonoisotopicMass | 577.280456 |
| CLogP | -1.1539 |
| CLogS | -2.684 |
| H Acceptors | 9 |
| TotalSurfaceArea | 460.1 |
| Relative PSA | 0.19509 |
| PolarSurfaceArea | 121 |
| Druglikeness | -46.719 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.55 |
| Molecula Flexibility | 0.60768 |
| Molecular Complexity | 0.69646 |
| Fragments | 1 |
| Non HAtoms | 40 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| StereoCenters | 2 |
| Rotatable Bond | 22 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 23 |
| Symmetricatoms | 6 |
| Amines | 1 |
| AlkylAmines | 1 |
| AcidicOxygens | 1 |
| StereoCon | unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
1 — Click to Load Molecule — 2,3-Bis[(5-phenylpentanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate | 2 — Click to Load Molecule — 2,3-Bis[(5-phenylpentanoyl)oxy]propyl 2-(trimethylazaniumyl)ethyl phosphate
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