Chemical : N,N-Diethyl-3-oxo-N-{3-oxo-3-[2-(triethylazaniumyl)ethoxy]propyl}-3-[2-(triethylazaniumyl)ethoxy]propan-1-aminium triiodide
Casrn : 17089-56-4 |
MolName : N,N-Diethyl-3-oxo-N-{3-oxo-3-[2-(triethylazaniumyl)ethoxy]propyl}-3-[2-(triethylazaniumyl)ethoxy]propan-1-aminium triiodide |
MolecularFormula : I.I.I.C26H56N3O4 |
Smiles : CC[N+](CC)(CC)CCOC(CC[N+](CC)(CC)CCC(OCC[N+](CC)(CC)CC)=O)=O.[I-].[I-].[I-] |
InChI : InChI=1S/C26H56N3O4.3HI/c1-9-27(10-2,11-3)21-23-32-25(30)17-19-29(15-7,16-8)20-18-26(31)33-24-22-28(12-4,13-5)14-6;;;/h9-24H2,1-8H3;3*1H/q+3;;;/p-3 |
InChIK : KGWJRKINOLGQSD-UHFFFAOYSA-K |
CanonicalSyTyLFy : 16be96fb64fea3fb |
TotalMolweight : 855.448 |
Molweight : 474.748 |
MonoisotopicMass : 474.427082 |
CLogP : -6.2744 |
CLogS : -0.604 |
H Acceptors : 7 |
TotalSurfaceArea : 404.88 |
Relative PSA : 0.05735 |
PolarSurfaceArea : 52.6 |
Druglikeness : -9.1016 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.57576 |
Molecula Flexibility : 0.77682 |
Molecular Complexity : 0.61292 |
Fragments : 4 |
Non HAtoms : 33 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 22 |
Sp3Atoms : 29 |
Symmetricatoms : 20 |
Amines : 3 |
AlkylAmines : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
2 Click to Load Molecule - N,N-Diethyl-3-oxo-N-{3-oxo-3-[2-(triethylazaniumyl)ethoxy]propyl}-3-[2-(triethylazaniumyl)ethoxy]propan-1-aminium triiodide
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