Chemical : 1-Methyl-1-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}pyrrolidin-1-ium diiodide
Casrn : 63886-19-1 |
MolName : 1-Methyl-1-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}pyrrolidin-1-ium diiodide |
MolecularFormula : I.I.C12H28N2O |
Smiles : C[N+](C)(C)CCOCC[N+]1(C)CCCC1.[I-].[I-] |
InChI : InChI=1S/C12H28N2O.2HI/c1-13(2,3)9-11-15-12-10-14(4)7-5-6-8-14;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : XAEQXKDZYYQGHE-UHFFFAOYSA-L |
CanonicalSyTyLFy : 710441f0a2f0febf |
TotalMolweight : 470.167 |
Molweight : 216.367 |
MonoisotopicMass : 216.220163 |
CLogP : -5.7758 |
CLogS : 0.693 |
H Acceptors : 3 |
TotalSurfaceArea : 180.88 |
Relative PSA : -0.028969 |
PolarSurfaceArea : 9.23 |
Druglikeness : -3.8876 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.71055 |
Molecular Complexity : 0.38686 |
Fragments : 3 |
Non HAtoms : 15 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 6 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 15 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
2 Click to Load Molecule - 1-Methyl-1-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}pyrrolidin-1-ium diiodide
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