Chemical : 1,1'-{1,3-Phenylenebis[oxy(2-hydroxypropane-3,1-diyl)]}bis(1,2-dimethylpyrrolidin-1-ium) diiodide
Casrn : 101699-76-7 |
MolName : 1,1'-{1,3-Phenylenebis[oxy(2-hydroxypropane-3,1-diyl)]}bis(1,2-dimethylpyrrolidin-1-ium) diiodide |
MolecularFormula : I.I.C24H42N2O4 |
Smiles : CC1[N+](C)(CC(COc2cccc(OCC(C[N+]3(C)C(C)CCC3)O)c2)O)CCC1.[I-].[I-] |
InChI : InChI=1S/C24H42N2O4.2HI/c1-19-8-6-12-25(19,3)15-21(27)17-29-23-10-5-11-24(14-23)30-18-22(28)16-26(4)13-7-9-20(26)2;;/h5,10-11,14,19-22,27-28H,6-9,12-13,15-18H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : JPHVYHBCABUTIG-UHFFFAOYSA-L |
CanonicalSyTyLFy : ca3b7e4efe97db84 |
TotalMolweight : 676.407 |
Molweight : 422.607 |
MonoisotopicMass : 422.314458 |
CLogP : -4.1856 |
CLogS : -1.838 |
H Acceptors : 6 |
H Donors : 2 |
TotalSurfaceArea : 327.36 |
Relative PSA : 0.094575 |
PolarSurfaceArea : 58.92 |
Druglikeness : -1.9362 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.56667 |
Molecula Flexibility : 0.57852 |
Molecular Complexity : 0.70997 |
Fragments : 3 |
Non HAtoms : 30 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 6 |
Rotatable Bond : 10 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 24 |
Symmetricatoms : 14 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
2 Click to Load Molecule - 1,1'-{1,3-Phenylenebis[oxy(2-hydroxypropane-3,1-diyl)]}bis(1,2-dimethylpyrrolidin-1-ium) diiodide
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