Irlbacholine
PubChem CID: 177983
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| Compound Synonyms | Irlbacholine, 156832-61-0, 22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate, DTXSID40166139, 22-(oxido-(2-(trimethylazaniumyl)ethoxy)phosphoryl)oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate, CHEMBL506186, SCHEMBL4972574, DTXCID4088630, 1,22-Bis[{[(trimethylammonium)ethoxy]phosphinyl}oxy]docosane, SP-19502, 1,22-Bis[[[2-(trimethylammonium)ethoxyl]-phosphinyl]oxy]docosane, 2-[hydroxy-[22-[hydroxy-[2-(trimethylammonio)ethoxy]phosphoryl]oxydocosoxy]phosphoryl]oxyethyl-trimethyl-ammonium |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 681.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 22-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxydocosyl 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob | 0.0 |
| Xlogp | 7.8 |
| Molecular Formula | C32H70N2O8P2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PUNFUIMDUBRENC-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.312 |
| Rotatable Bond Count | 33.0 |
| Logd | 0.65 |
| Compound Name | Irlbacholine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.461 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.461 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 672.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.835969200000002 |
| Inchi | InChI=1S/C32H70N2O8P2/c1-33(2,3)27-31-41-43(35,36)39-29-25-23-21-19-17-15-13-11-9-7-8-10-12-14-16-18-20-22-24-26-30-40-44(37,38)42-32-28-34(4,5)6/h7-32H2,1-6H3 |
| Smiles | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gentiana Crassicaulis (Plant) Rel Props:Source_db:cmaup_ingredients