Chemical : 3,3'-[1,3-Phenylenebis(oxyethane-2,1-diyl)]bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide
Casrn : 20302-39-0 |
MolName : 3,3'-[1,3-Phenylenebis(oxyethane-2,1-diyl)]bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide |
MolecularFormula : I.I.C28H48N4O2 |
Smiles : C[N+]1(C)C2CN(CCOc3cccc(OCCN4CC(CCC5)[N+](C)(C)C5C4)c3)CC1CCC2.[I-].[I-] |
InChI : InChI=1S/C28H48N4O2.2HI/c1-31(2)23-8-5-9-24(31)20-29(19-23)14-16-33-27-12-7-13-28(18-27)34-17-15-30-21-25-10-6-11-26(22-30)32(25,3)4;;/h7,12-13,18,23-26H,5-6,8-11,14-17,19-22H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : MBRFNRBQWDGUMS-UHFFFAOYSA-L |
CanonicalSyTyLFy : 73a8f95b7c7e5c52 |
TotalMolweight : 726.515 |
Molweight : 472.715 |
MonoisotopicMass : 472.377726 |
CLogP : -3.729 |
CLogS : -1.33 |
H Acceptors : 6 |
TotalSurfaceArea : 363.3 |
Relative PSA : 0.032645 |
PolarSurfaceArea : 24.94 |
Druglikeness : -0.10327 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.55882 |
Molecula Flexibility : 0.54315 |
Molecular Complexity : 0.80395 |
Fragments : 3 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 8 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 28 |
Symmetricatoms : 20 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
2 Click to Load Molecule - 3,3'-[1,3-Phenylenebis(oxyethane-2,1-diyl)]bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide
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