Chemical : N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis{3-[dibutyl(methyl)silyl]-N,N-dimethylpropan-1-aminium} diiodide
Casrn : 95521-12-3 |
MolName : N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis{3-[dibutyl(methyl)silyl]-N,N-dimethylpropan-1-aminium} diiodide |
MolecularFormula : I.I.C36H78N2O4Si2 |
Smiles : CCCC[Si](C)(CCCC)CCC[N+](C)(C)CCOC(CCC(OCC[N+](C)(C)CCC[Si](C)(CCCC)CCCC)=O)=O.[I-].[I-] |
InChI : InChI=1S/C36H78N2O4Si2.2HI/c1-11-15-29-43(9,30-16-12-2)33-19-23-37(5,6)25-27-41-35(39)21-22-36(40)42-28-26-38(7,8)24-20-34-44(10,31-17-13-3)32-18-14-4;;/h11-34H2,1-10H3;2*1H/q+2;;/p-2 |
InChIK : FGWRDFDFSZZUSI-UHFFFAOYSA-L |
CanonicalSyTyLFy : ce6648fc9fe5644a |
TotalMolweight : 912.997 |
Molweight : 659.197 |
MonoisotopicMass : 658.550012 |
CLogP : 4.1986 |
CLogS : -16.704 |
H Acceptors : 6 |
TotalSurfaceArea : 560.6 |
Relative PSA : 0.055012 |
PolarSurfaceArea : 52.6 |
Druglikeness : -47.601 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.63636 |
Molecula Flexibility : 0.76272 |
Molecular Complexity : 0.64904 |
Fragments : 3 |
Non HAtoms : 44 |
NonCHAtoms : 8 |
Electronegative Atoms : 6 |
Rotatable Bond : 31 |
Sp3Atoms : 38 |
Symmetricatoms : 27 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
2 Click to Load Molecule - N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis{3-[dibutyl(methyl)silyl]-N,N-dimethylpropan-1-aminium} diiodide
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