Benzyl-dodecyl-bis(2-hydroxypropyl)azanium
PubChem CID: 103100
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| Compound Synonyms | SCHEMBL9733881 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 344.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl-dodecyl-bis(2-hydroxypropyl)azanium |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 6.9 |
| Is Pains | False |
| Molecular Formula | C25H46NO2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCENGNGWYUBTKD-UHFFFAOYSA-N |
| Fcsp3 | 0.76 |
| Rotatable Bond Count | 17.0 |
| Compound Name | Benzyl-dodecyl-bis(2-hydroxypropyl)azanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.353 |
| Formal Charge | 1.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 392.353 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 392.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.626489028571429 |
| Inchi | InChI=1S/C25H46NO2/c1-4-5-6-7-8-9-10-11-12-16-19-26(20-23(2)27,21-24(3)28)22-25-17-14-13-15-18-25/h13-15,17-18,23-24,27-28H,4-12,16,19-22H2,1-3H3/q+1 |
| Smiles | CCCCCCCCCCCC[N+](CC1=CC=CC=C1)(CC(C)O)CC(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lygodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients