Chemical : 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxybutane-4,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide
Casrn : 10084-48-7 |
MolName : 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxybutane-4,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C40H60N2O4 |
Smiles : CC[N+]1(CCCCOC(C(C(C2C(OCCCC[N+]3(CC)CCCCC3)=O)c3ccccc3)C2c2ccccc2)=O)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C40H60N2O4.2HI/c1-3-41(25-13-7-14-26-41)29-17-19-31-45-39(43)37-35(33-21-9-5-10-22-33)38(36(37)34-23-11-6-12-24-34)40(44)46-32-20-18-30-42(4-2)27-15-8-16-28-42;;/h5-6,9-12,21-24,35-38H,3-4,7-8,13-20,25-32H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : MFHXTHVGTJYROA-UHFFFAOYSA-L |
CanonicalSyTyLFy : dd95f698a236c259 |
TotalMolweight : 886.726 |
Molweight : 632.926 |
MonoisotopicMass : 632.455308 |
CLogP : 1.793 |
CLogS : -5.51 |
H Acceptors : 6 |
TotalSurfaceArea : 509.5 |
Relative PSA : 0.06053 |
PolarSurfaceArea : 52.6 |
Druglikeness : -7.3281 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.5 |
Molecula Flexibility : 0.47911 |
Molecular Complexity : 0.85376 |
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 |
|---|---|---|---|---|---|---|
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
2 Click to Load Molecule - 1,1'-[(2,4-Diphenylcyclobutane-1,3-diyl)bis(carbonyloxybutane-4,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide
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