N,N'-Bis(4-aminobutyl)-1,4-butanediamine
AlkaPlorer ID: AK110036
Synonym: 1,6,11,16-Tetraazahexadecane, 1,14-Diamino-5,10-diazatetradecane, Homospermine, PA444
IUPAC Name: N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine
Structure
SMILES: NCCCCNCCCCNCCCCN
InChI: InChI=1S/C12H30N4/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h15-16H,1-14H2
InChIKey: RPSHOHKFHRFBAZ-UHFFFAOYSA-N
Reference
Novel polyamines in insects and spiders
PubChem CID: 6452022
CAS: 45185-87-3
LOTUS: LTS0078465
SuperNatural Ⅲ: SN0331894
COCONUT: CNP0278917
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Rhizobium sp. | Allorhizobium | Rhizobiaceae | Hyphomicrobiales | Alphaproteobacteria | Pseudomonadota | None | Bacteria |
| None | Stichopus | Stichopodidae | Aspidochirotida | Holothuroidea | Echinodermata | Metazoa | Eukaryota |
| None | Thermus | Thermaceae | Thermales | Deinococci | Deinococcota | None | Bacteria |
Properties Information
Molecule Weight: 230.39999999999995
TPSA？: 76.1
MolLogP？: 0.4236000000000016
Number of H-Donors: 4
Number of H-Acceptors: 4
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | ADMET | pKa1 | 11.25 | None | 10.1021/jm960545x |
| None | ADMET | pKa2 | 10.4 | None | 10.1021/jm960545x |
| None | ADMET | pKa3 | 9.57 | None | 10.1021/jm960545x |
| None | ADMET | pKa4 | 8.72 | None | 10.1021/jm960545x |
| None | Unchecked | Ki | 730.0 | nM | 10.1021/jm020598g |