Chemical : 2,2'-{(3-Methylbutane-1,2-diyl)bis[(4,1-phenylene)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide
Casrn : 3571-45-7 |
MolName : 2,2'-{(3-Methylbutane-1,2-diyl)bis[(4,1-phenylene)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide |
MolecularFormula : I.I.C27H44N2O2 |
Smiles : CC(C)C(Cc(cc1)ccc1OCC[N+](C)(C)C)c(cc1)ccc1OCC[N+](C)(C)C.[I-].[I-] |
InChI : InChI=1S/C27H44N2O2.2HI/c1-22(2)27(24-11-15-26(16-12-24)31-20-18-29(6,7)8)21-23-9-13-25(14-10-23)30-19-17-28(3,4)5;;/h9-16,22,27H,17-21H2,1-8H3;2*1H/q+2;;/p-2/t27-;;/m0../s1 |
InChIK : COQKIDBDEICDLB-LPCSYZHESA-L |
CanonicalSyTyLFy : 80f59b2479304aec |
TotalMolweight : 682.458 |
Molweight : 428.658 |
MonoisotopicMass : 428.340278 |
CLogP : -1.6548 |
CLogS : -2.404 |
H Acceptors : 4 |
TotalSurfaceArea : 356.66 |
Relative PSA : 0.013346 |
PolarSurfaceArea : 18.46 |
Druglikeness : -3.6173 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64516 |
Molecula Flexibility : 0.63718 |
Molecular Complexity : 0.68976 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 1 |
Rotatable Bond : 12 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 19 |
Symmetricatoms : 9 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
2 Click to Load Molecule - 2,2'-{(3-Methylbutane-1,2-diyl)bis[(4,1-phenylene)oxy]}bis(N,N,N-trimethylethan-1-aminium) diiodide
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