Chemical : N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis(N,N-dimethyldecan-1-aminium) diiodide
Casrn : 95521-19-0 |
MolName : N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis(N,N-dimethyldecan-1-aminium) diiodide |
MolecularFormula : I.I.C32H66N2O4 |
Smiles : CCCCCCCCCC[N+](C)(C)CCOC(CCC(OCC[N+](C)(C)CCCCCCCCCC)=O)=O.[I-].[I-] |
InChI : InChI=1S/C32H66N2O4.2HI/c1-7-9-11-13-15-17-19-21-25-33(3,4)27-29-37-31(35)23-24-32(36)38-30-28-34(5,6)26-22-20-18-16-14-12-10-8-2;;/h7-30H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : ATDXQTSGDIAEFV-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8efc76093dd90de2 |
TotalMolweight : 796.686 |
Molweight : 542.886 |
MonoisotopicMass : 542.502258 |
CLogP : 1.7962 |
CLogS : -3.966 |
H Acceptors : 6 |
TotalSurfaceArea : 484.56 |
Relative PSA : 0.063645 |
PolarSurfaceArea : 52.6 |
Druglikeness : -20.601 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.84211 |
Molecula Flexibility : 0.70168 |
Molecular Complexity : 0.59413 |
Fragments : 3 |
Non HAtoms : 38 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 29 |
Sp3Atoms : 34 |
Symmetricatoms : 20 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
2 Click to Load Molecule - N,N'-[(1,4-Dioxobutane-1,4-diyl)bis(oxyethane-2,1-diyl)]bis(N,N-dimethyldecan-1-aminium) diiodide
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