1,17-Diamino-4,9,13-triazaheptadecane
PubChem CID: 10265329
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| Compound Synonyms | 1,17-Diamino-4,9,13-triazaheptadecane, N'-(3-Aminopropyl)canavalmine, SCHEMBL3165616, CHEBI:168529, DTXSID101152700, 129225-31-6, N'-[3-[4-(3-aminopropylamino)butylamino]propyl]butane-1,4-diamine, (4-aminobutyl)[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]amine, N1-[3-[(4-Aminobutyl)amino]propyl]-N4-(3-aminopropyl)-1,4-butanediamine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Np Classifier Class | Polyamines |
| Deep Smiles | NCCCNCCCCNCCCNCCCCN |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Organonitrogen compounds |
| Description | Isolated from Canavalia gladiata (sword bean). 1,17-Diamino-4,9,13-triazaheptadecane is found in pulses. |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N'-[3-[4-(3-aminopropylamino)butylamino]propyl]butane-1,4-diamine |
| Class | Organonitrogen compounds |
| Veber Rule | False |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.8 |
| Superclass | Organic nitrogen compounds |
| Subclass | Amines |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H35N5 |
| Inchi Key | WLHDGVSIMKQJQP-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | 1,17-Diamino-4,9,13-triazaheptadecane, N'-(3-Aminopropyl)canavalmine, N'-(3-aminopropyl)canavalmine, aminopropylcanavalmine |
| Esol Class | Highly soluble |
| Functional Groups | CN, CNC |
| Compound Name | 1,17-Diamino-4,9,13-triazaheptadecane |
| Kingdom | Organic compounds |
| Exact Mass | 273.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 273.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 273.46 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H35N5/c15-7-1-2-9-18-13-6-14-19-11-4-3-10-17-12-5-8-16/h17-19H,1-16H2 |
| Smiles | C(CCNCCCNCCCCNCCCN)CN |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkylamines |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Reference:ISBN:9788185042145