21-[Oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhenicosyl 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID: 10055122
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4786661 |
|---|---|
| Topological Polar Surface Area | 117.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 21-[oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhenicosyl 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H68N2O8P2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DMWWCBWTBPOGNH-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.337 |
| Rotatable Bond Count | 32.0 |
| Logd | 0.481 |
| Compound Name | 21-[Oxido-[2-(trimethylazaniumyl)ethoxy]phosphoryl]oxyhenicosyl 2-(trimethylazaniumyl)ethyl phosphate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 658.445 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 658.445 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 658.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.474801800000002 |
| Inchi | InChI=1S/C31H68N2O8P2/c1-32(2,3)26-30-40-42(34,35)38-28-24-22-20-18-16-14-12-10-8-7-9-11-13-15-17-19-21-23-25-29-39-43(36,37)41-31-27-33(4,5)6/h7-31H2,1-6H3 |
| Smiles | C[N+](C)(C)CCOP(=O)([O-])OCCCCCCCCCCCCCCCCCCCCCOP(=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