Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester
PubChem CID: 87054
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| Compound Synonyms | 10248-74-5, Octadecanoic acid, 2-[bis(2-hydroxyethyl)amino]ethyl ester, 2-(Bis(2-hydroxyethyl)amino)ethyl stearate, 2-[bis(2-hydroxyethyl)amino]ethyl octadecanoate, 2-[Bis(2-hydroxyethyl)amino]ethyl stearate, EINECS 233-585-8, AI3-03103, DTXSID0065016, 2-(BIS(2-HYDROXYETHYL)AMINO)ETHYL OCTADECANOATE, Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester, Triethanolamine monostearate, 8015-04-1, SCHEMBL973644, DTXCID6032726, NS00020916, 2-[Bis(2-hydroxyethyl)amino]ethyl stearate #, 233-585-8 |
|---|---|
| Topological Polar Surface Area | 70.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 333.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-[bis(2-hydroxyethyl)amino]ethyl octadecanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C24H49NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FVIMRJIDRHUTQP-UHFFFAOYSA-N |
| Fcsp3 | 0.9583333333333334 |
| Logs | -5.026 |
| Rotatable Bond Count | 24.0 |
| Logd | 3.875 |
| Compound Name | Octadecanoic acid, 2-(bis(2-hydroxyethyl)amino)ethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 415.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 415.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.406885800000001 |
| Inchi | InChI=1S/C24H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)29-23-20-25(18-21-26)19-22-27/h26-27H,2-23H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCCCC(=O)OCCN(CCO)CCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients