Chemical : 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxypentane-5,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
Casrn : 10084-49-8 |
MolName : 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxypentane-5,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C40H60N2O4 |
Smiles : C[N+]1(CCCCCOC(C(C(C2C(OCCCCC[N+]3(C)CCCCC3)=O)c3ccccc3)C2c2ccccc2)=O)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C40H60N2O4.2HI/c1-41(25-13-5-14-26-41)29-17-7-19-31-45-39(43)37-35(33-21-9-3-10-22-33)38(36(37)34-23-11-4-12-24-34)40(44)46-32-20-8-18-30-42(2)27-15-6-16-28-42;;/h3-4,9-12,21-24,35-38H,5-8,13-20,25-32H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : UHZHGVAGZHCWIX-UHFFFAOYSA-L |
CanonicalSyTyLFy : ec55ad897bb6101f |
TotalMolweight : 886.726 |
Molweight : 632.926 |
MonoisotopicMass : 632.455308 |
CLogP : 1.8892 |
CLogS : -5.45 |
H Acceptors : 6 |
TotalSurfaceArea : 509.5 |
Relative PSA : 0.06053 |
PolarSurfaceArea : 52.6 |
Druglikeness : -6.5036 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.54348 |
Molecula Flexibility : 0.46975 |
Molecular Complexity : 0.85009 |
Fragments : 3 |
Non HAtoms : 46 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 18 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 30 |
Symmetricatoms : 27 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
2 Click to Load Molecule - 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxypentane-5,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
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