1,5-Diazabicyclo[4.3.0]nonane
PubChem CID: 11094624
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| Compound Synonyms | 1,5-diazabicyclo[4.3.0]nonane, 57672-23-8, Pyrrolo[1,2-a]pyrimidine, octahydro-, octahydropyrrolo[1,2-a]pyrimidine, 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidine, SCHEMBL959582, CHEBI:73949, DTXSID30454890, IHGJZNUBLMAEGL-UHFFFAOYSA-N, HCA67223, octahydro-pyrrolo[1,2-a]pyrimidine, AKOS006349333, EN300-7424922, Q27144271 |
|---|---|
| Topological Polar Surface Area | 15.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | IHGJZNUBLMAEGL-UHFFFAOYSA-N |
| Rotatable Bond Count | 0.0 |
| Synonyms | 1,3-AMINO-PROPYL-PYRROLINIUM |
| Heavy Atom Count | 9.0 |
| Compound Name | 1,5-Diazabicyclo[4.3.0]nonane |
| Description | 1-(3-aminopropyl)-pyrrolinium is a member of the class of compounds known as pyrrolopyrimidines. Pyrrolopyrimidines are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. 1-(3-aminopropyl)-pyrrolinium is soluble (in water) and a very strong basic compound (based on its pKa). 1-(3-aminopropyl)-pyrrolinium can be found in barley, common wheat, corn, and oat, which makes 1-(3-aminopropyl)-pyrrolinium a potential biomarker for the consumption of these food products. |
| Exact Mass | 126.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.116 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 126.2 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrimidine |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C7H14N2/c1-3-7-8-4-2-6-9(7)5-1/h7-8H,1-6H2 |
| Smiles | C1CC2NCCCN2C1 |
| Xlogp | 0.6 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C7H14N2 |
- 1. Outgoing r'ship
FOUND_INto/from Avena Sativa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hordeum Vulgare (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Triticum Aestivum (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Zea Mays (Plant) Rel Props:Source_db:fooddb_chem_all