Chemical : 3-Methyl-3-[2-(trimethylazaniumyl)ethyl]-3-azabicyclo[3.3.1]nonan-3-ium diiodide
Casrn : 64058-06-6 |
MolName : 3-Methyl-3-[2-(trimethylazaniumyl)ethyl]-3-azabicyclo[3.3.1]nonan-3-ium diiodide |
MolecularFormula : I.I.C14H30N2 |
Smiles : C[N+](C)(C)CC[N+]1(C)CC(CCC2)CC2C1.[I-].[I-] |
InChI : InChI=1S/C14H30N2.2HI/c1-15(2,3)8-9-16(4)11-13-6-5-7-14(10-13)12-16;;/h13-14H,5-12H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : IGVCNYSLCSHUBO-UHFFFAOYSA-L |
CanonicalSyTyLFy : a55f30c7fc6237d8 |
TotalMolweight : 480.206 |
Molweight : 226.406 |
MonoisotopicMass : 226.240898 |
CLogP : -4.7539 |
CLogS : -0.332 |
H Acceptors : 2 |
TotalSurfaceArea : 182.38 |
Relative PSA : -0.083562 |
Druglikeness : -4.7695 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.5625 |
Molecula Flexibility : 0.59048 |
Molecular Complexity : 0.59852 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 16 |
Symmetricatoms : 5 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
2 Click to Load Molecule - 3-Methyl-3-[2-(trimethylazaniumyl)ethyl]-3-azabicyclo[3.3.1]nonan-3-ium diiodide
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