Chemical : 1,4-Didecyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium diiodide
Casrn : 103314-63-2 |
MolName : 1,4-Didecyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium diiodide |
MolecularFormula : I.I.C26H54N2 |
Smiles : CCCCCCCCCC[N+]1(CC2)CC[N+]2(CCCCCCCCCC)CC1.[I-].[I-] |
InChI : InChI=1S/C26H54N2.2HI/c1-3-5-7-9-11-13-15-17-19-27-21-24-28(25-22-27,26-23-27)20-18-16-14-12-10-8-6-4-2;;/h3-26H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : NBYAZBFYRQQTCT-UHFFFAOYSA-L |
CanonicalSyTyLFy : c7b72a666dadf157 |
TotalMolweight : 648.529 |
Molweight : 394.729 |
MonoisotopicMass : 394.428698 |
CLogP : 1.8436 |
CLogS : -3.912 |
H Acceptors : 2 |
TotalSurfaceArea : 353.02 |
Relative PSA : -0.04317 |
Druglikeness : -20.686 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.85714 |
Molecula Flexibility : 0.48046 |
Molecular Complexity : 0.62953 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 18 |
Rings Closures : 2 |
Small Rings : 3 |
Sp3Atoms : 28 |
Symmetricatoms : 16 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |