1,18-Diamino-5,9,14-triazaoctadecane
PubChem CID: 9994246
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| Compound Synonyms | 1,18-Diamino-5,9,14-triazaoctadecane, N'-(4-Aminobutyl)canavalmine, SCHEMBL3159091, CHEBI:191840, DTXSID001154127, 129225-32-7, (4-aminobutyl)[3-({4-[(4-aminobutyl)amino]butyl}amino)propyl]amine, N'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine, N1-(4-Aminobutyl)-N4-[3-[(4-aminobutyl)amino]propyl]-1,4-butanediamine |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 20.0 |
| Description | Isolated from Canavalia gladiata (sword bean). 1,18-Diamino-5,9,14-triazaoctadecane is found in pulses. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | N'-[4-[3-(4-aminobutylamino)propylamino]butyl]butane-1,4-diamine |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H37N5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ITSJFETYKWFREV-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.326 |
| Rotatable Bond Count | 17.0 |
| Logd | -2.261 |
| Synonyms | 1,18-Diamino-5,9,14-triazaoctadecane, N'-(4-Aminobutyl)canavalmine |
| Compound Name | 1,18-Diamino-5,9,14-triazaoctadecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 287.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 287.305 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 287.49 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.2545231999999995 |
| Inchi | InChI=1S/C15H37N5/c16-8-1-3-10-18-12-5-6-13-20-15-7-14-19-11-4-2-9-17/h18-20H,1-17H2 |
| Smiles | C(CCNCCCCNCCCNCCCCN)CN |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Canavalia Gladiata (Plant) Rel Props:Source_db:cmaup_ingredients