Chemical : 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N,N,N-trimethylestra-1(10),2,4-trien-17-aminium diiodide
Casrn : 142575-14-2 |
MolName : 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N,N,N-trimethylestra-1(10),2,4-trien-17-aminium diiodide |
MolecularFormula : I.I.C28H48N2O |
Smiles : CC[N+](C)(CC)CCOc1cc(CC[C@@H]([C@@H]2CC3)[C@@H]4CC[C@]2(C)[C@H]3[N+](C)(C)C)c4cc1.[I-].[I-] |
InChI : InChI=1S/C28H48N2O.2HI/c1-8-30(7,9-2)18-19-31-22-11-13-23-21(20-22)10-12-25-24(23)16-17-28(3)26(25)14-15-27(28)29(4,5)6;;/h11,13,20,24-27H,8-10,12,14-19H2,1-7H3;2*1H/q+2;;/p-2/t24-,25+,26+,27-,28+;;/m1../s1 |
InChIK : FOCGJZBCYHVLGN-QKEDGQSPSA-L |
CanonicalSyTyLFy : 7e10eadbf1efafa3 |
TotalMolweight : 682.502 |
Molweight : 428.702 |
MonoisotopicMass : 428.376663 |
CLogP : -0.9907 |
CLogS : -3.457 |
H Acceptors : 3 |
TotalSurfaceArea : 338.35 |
Relative PSA : -0.015487 |
PolarSurfaceArea : 9.23 |
Druglikeness : -3.4209 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.54839 |
Molecula Flexibility : 0.42464 |
Molecular Complexity : 0.90974 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 5 |
Rotatable Bond : 7 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 25 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
2 Click to Load Molecule - 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N,N,N-trimethylestra-1(10),2,4-trien-17-aminium diiodide
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