Chemical : 2,2'-{1,4-Phenylenebis[(1-oxopropane-3,1-diyl)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide
Casrn : 37683-44-6 |
MolName : 2,2'-{1,4-Phenylenebis[(1-oxopropane-3,1-diyl)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide |
MolecularFormula : I.I.C22H38N2O4 |
Smiles : C[N+](C)(C)CCOC(CCc1ccc(CCC(OCC[N+](C)(C)C)=O)cc1)=O.[I-].[I-] |
InChI : InChI=1S/C22H38N2O4.2HI/c1-23(2,3)15-17-27-21(25)13-11-19-7-9-20(10-8-19)12-14-22(26)28-18-16-24(4,5)6;;/h7-10H,11-18H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : ZOWMDIDUGVRIKO-UHFFFAOYSA-L |
CanonicalSyTyLFy : 1cffa40a368b70a7 |
TotalMolweight : 648.354 |
Molweight : 394.554 |
MonoisotopicMass : 394.283158 |
CLogP : -4.0854 |
CLogS : -0.684 |
H Acceptors : 6 |
TotalSurfaceArea : 324.16 |
Relative PSA : 0.095138 |
PolarSurfaceArea : 52.6 |
Druglikeness : -4.238 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.71429 |
Molecula Flexibility : 0.72501 |
Molecular Complexity : 0.60693 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 17 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
2 Click to Load Molecule - 2,2'-{1,4-Phenylenebis[(1-oxopropane-3,1-diyl)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide
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