Substance Information
| In ZINC since |
Heavy atoms |
Benign functionality |
| January 5th, 2010 |
36 |
No
|
Other Names:
1,6-Hexanediamine, N,N'-didodecyl-N,N'-dimethyl-, dimethiodide; Ammonium, hexamethylenebis(dimethyldodecyl-, diiodide; Hexamethylenebis(dimethyldodecylammonium), diiodide; LS-18107
1,6-Hexanediamine, N,N'-didodecyl-N,N'-dimethyl-, dimethochloride; Ammonium, hexamethylenebis(dimethyldodecyl-, dichloride; Hexamethylenebis(dimethyldodecylammonium), dichloride; LS-18106
MFCD01102995
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SMILES
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Physical Representations
|
Type
pH range
|
xlogP
|
Des A‑Pol
Apolar desolvation
(kcal/mol)
|
Des Pol
Polar desolvation
(kcal/mol)
|
H Don
H-bond donors
|
H Acc
H-bond acceptors
|
Chg
Net charge
|
tPSA
(Ų)
|
MWT
Molecular weight
(g/mol)
|
RB
Rotatable bonds
|
DL |
|
Ref
Reference (pH 7)
|
4.93 |
27.96 |
-76.82 |
0 |
2 |
2 |
0 |
510.98 |
29 |
↓
|
Vendor Notes
| Note Type |
Comments |
Provided By |
| PUBCHEM_PATENT_ID |
EP0108039A2; US4578489 |
IBM Patent Data |
Clustered Target Annotations
| Code |
Organism Class |
Affinity (nM) |
LE (kcal/mol/atom) |
Type |
|
Z50425-6-O |
Plasmodium Falciparum (cluster #6 Of 22), Other |
Other |
220 |
0.26 |
Functional ≤ 10μM
|
No pre-computed analogs available. Try a structural similarity search.
