2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium
PubChem CID: 12310433
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| Compound Synonyms | Hesperaline, 15797-38-3, 2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium, 2-((3,4-Dimethoxybenzoyl)oxy)-N,N,N-trimethylethanaminium, CHEBI:174538, DTXSID601197123, 2-(3,4-dimethoxybenzoyl)oxyethyl-trimethylazanium |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | COcccccc6OC)))))C=O)OCC[N+]C)C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 288.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,4-dimethoxybenzoyl)oxyethyl-trimethylazanium |
| Prediction Hob | 0.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H22NO4+ |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IXSHJXHXZYUCPK-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5 |
| Logs | -2.545 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Logd | 2.668 |
| Synonyms | hesperaline |
| Esol Class | Soluble |
| Functional Groups | C[N+](C)(C)C, cC(=O)OC, cOC |
| Compound Name | 2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 268.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 268.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5290488105263154 |
| Inchi | InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1 |
| Smiles | C[N+](C)(C)CCOC(=O)C1=CC(=C(C=C1)OC)OC |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | P-methoxybenzoic acids and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Clematis Terniflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hesperis Matronalis (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042053 - 3. Outgoing r'ship
FOUND_INto/from Kallstroemia Pubescens (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Paederia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all