Chemical : 4-Methyl-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl}morpholin-4-ium diiodide
Casrn : 109127-46-0 |
MolName : 4-Methyl-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl}morpholin-4-ium diiodide |
MolecularFormula : I.I.C13H28N2O3 |
Smiles : C[N+](C)(C)CCOC(CC[N+]1(C)CCOCC1)=O.[I-].[I-] |
InChI : InChI=1S/C13H28N2O3.2HI/c1-14(2,3)7-12-18-13(16)5-6-15(4)8-10-17-11-9-15;;/h5-12H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : AORAZMOYQSVTKN-UHFFFAOYSA-L |
CanonicalSyTyLFy : a97adefc85d4bcaf |
TotalMolweight : 514.176 |
Molweight : 260.376 |
MonoisotopicMass : 260.209993 |
CLogP : -6.493 |
CLogS : 1.06 |
H Acceptors : 5 |
TotalSurfaceArea : 208.63 |
Relative PSA : 0.085318 |
PolarSurfaceArea : 35.53 |
Druglikeness : -3.7138 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.66667 |
Molecula Flexibility : 0.6349 |
Molecular Complexity : 0.50377 |
Fragments : 3 |
Non HAtoms : 18 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 7 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 16 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - 4-Methyl-4-{3-oxo-3-[2-(trimethylazaniumyl)ethoxy]propyl}morpholin-4-ium diiodide
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