3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate
PubChem CID: 107681
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| Compound Synonyms | CV-3988, 85703-73-7, CV 3988, 3-Motp, [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate, 3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate, CV-3988 hydrate, 2-Methoxy-3-(octadecylcarbamoyloxy)propyl-2-(3-thiazolinium) ethyl phosphate, CHEMBL295212, CV3988, 92203-21-9, Thiazolium, 3-(4-hydroxy-7-methoxy-10-oxo-3,5,9-trioxa-11-aza-4-phosphanonacos-1-yl)-, hydroxide, inner salt, P-oxide, (+-)-, GTPL6079, SCHEMBL8701203, DTXSID40276040, DTXSID701006301, GLXC-26218, BDBM50006048, MFCD19053159, AKOS040748197, CCG-205137, LP01060, SDCCGSBI-0051030.P002, NCGC00015263-02, NCGC00015263-03, NCGC00015263-04, NCGC00094342-01, NCGC00162331-01, Thiazolium, 3-(4-hydroxy-7-methoxy-10-oxo-3,5,9-trioxa-11-aza-4-phosphanonacos-1-yl)-, inner salt, HY-106062, CS-0024767, EU-0101060, C 7238, Q27076930, (+/-)-(3-(N-Octadecylcarbamoyloxy)-2-methoxy)propyl-2-thiazolioethyl phosphate, (+/-)-[3-(N-Octadecylcarbamoyloxy)-2-methoxy]propyl 2-thiazolioethyl phosphate hydrate, 2-methoxy-3-((octadecylcarbamoyl)oxy)propyl (2-(thiazol-3-ium-3-yl)ethyl) phosphate, 2-methoxy-3-(octadecylcarbamoyloxy)propyl 2-(thiazol-3-ium-3-yl)ethyl phosphate, 3-[Hydroxy(octadecylimino)methoxy]-2-methoxypropyl 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate, 3-{2-[(2-Methoxy-3-octadecylcarbamoyloxy-propoxy)-phosphonooxy-methoxy]-ethyl}-thiazol-3-ium, 3-{2-[Hydroxy-(2-methoxy-3-octadecylcarbamoyloxy-propoxy)-phosphoryloxy]-ethyl}-thiazol-3-ium, 3-{2-[Hydroxy-(2-methoxy-3-octadecylcarbamoyloxy-propoxy)-phosphoryloxy]-ethyl}-thiazol-3-ium(CV-3988), Octadecyl-carbamic acid 3-[hydroxy-(2-thiazol-3-yl-ethoxy)-phosphorylo xy]-2-methoxy-propyl ester(CV-3988) |
|---|---|
| Topological Polar Surface Area | 138.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methoxy-3-(octadecylcarbamoyloxy)propyl] 2-(1,3-thiazol-3-ium-3-yl)ethyl phosphate |
| Prediction Hob | 0.0 |
| Target Id | NPT274 |
| Xlogp | 8.2 |
| Molecular Formula | C28H53N2O7PS |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMHKTASGTFXJPL-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.183 |
| Rotatable Bond Count | 28.0 |
| Logd | 2.614 |
| Compound Name | 3-(N-n-Octadecylcarbamoyloxy)-2-methoxypropyl-2-thiazolinium ethyl phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.331 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 592.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.186407794871795 |
| Inchi | InChI=1S/C28H53N2O7PS/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-29-28(31)35-24-27(34-2)25-37-38(32,33)36-22-20-30-21-23-39-26-30/h21,23,26-27H,3-20,22,24-25H2,1-2H3,(H-,29,31,32,33) |
| Smiles | CCCCCCCCCCCCCCCCCCNC(=O)OCC(COP(=O)([O-])OCC[N+]1=CSC=C1)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients