Choline phenyl ether iodide
PubChem CID: 30890
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| Compound Synonyms | Choline phenyl ether iodide, 21982-87-6, NSC9550, trimethyl(2-phenoxyethyl)azanium, iodide, Phenyl ether choline iodide, 2-Phenoxy-N,N,N-trimethylethanaminium iodide, (2-Phenoxyethyl)trimethylammonium iodide, Iodure de phenoxyethyl-trimethylammonium [French], Ethanaminium, 2-phenoxy-N,N,N-trimethyl-, iodide, AMMONIUM, (2-PHENOXYETHYL)TRIMETHYL-, IODIDE, DTXSID40944575, NSC 9550, NSC-9550, Iodure de phenoxyethyl-trimethylammonium, N,N,N-Trimethyl-2-phenoxyethan-1-aminium iodide, Ethanaminium,N,N,N-trimethyl-2-phenoxy-,iodide(1:1) |
|---|---|
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 134.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | trimethyl(2-phenoxyethyl)azanium, iodide |
| Prediction Hob | 0.0 |
| Molecular Formula | C11H18INO |
| Prediction Swissadme | 0.0 |
| Inchi Key | JKSPKYSHISSXGR-UHFFFAOYSA-M |
| Fcsp3 | 0.4545454545454545 |
| Logs | 0.576 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.449 |
| Compound Name | Choline phenyl ether iodide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 307.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.043 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 307.17 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5364278571428573 |
| Inchi | InChI=1S/C11H18NO.HI/c1-12(2,3)9-10-13-11-7-5-4-6-8-11, /h4-8H,9-10H2,1-3H3, 1H/q+1, /p-1 |
| Smiles | C[N+](C)(C)CCOC1=CC=CC=C1.[I-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chimonanthus Fragrans (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients