Octopaminium
PubChem CID: 21680226
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| Compound Synonyms | octopaminium, D,L-Octopamine, 1-(4-Hydroxyphenyl)-2-aminoethanol, octopaminium cation, octopaminium(1+), (+/-)-octopamine, Octopamine,(+/-), BDBM36022, CHEBI:58025, 4-(2-ammonio-1-hydroxyethyl)phenol, 4-(2-azaniumyl-1-hydroxyethyl)phenol, 2-hydroxy-2-(4-hydroxyphenyl)ethanaminium, [2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium, 2-hydroxy-2-(4-hydroxyphenyl)ethan-1-aminium, Q27125132 |
|---|---|
| Topological Polar Surface Area | 68.1 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 111.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-hydroxy-2-(4-hydroxyphenyl)ethyl]azanium |
| Prediction Hob | 1.0 |
| Xlogp | -1.1 |
| Molecular Formula | C8H12NO2+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | QHGUCRYDKWKLMG-UHFFFAOYSA-O |
| Fcsp3 | 0.25 |
| Logs | -3.663 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.216 |
| Compound Name | Octopaminium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 154.087 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 154.087 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 154.19 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.5006081636363635 |
| Inchi | InChI=1S/C8H11NO2/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,8,10-11H,5,9H2/p+1 |
| Smiles | C1=CC(=CC=C1C(C[NH3+])O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients