Chemical : 2-Methyl-2-[3-(trimethylazaniumyl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-ethanoisoindol-2-ium diiodide
Casrn : 13713-13-8 |
MolName : 2-Methyl-2-[3-(trimethylazaniumyl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-ethanoisoindol-2-ium diiodide |
MolecularFormula : I.I.C17H32N2 |
Smiles : C[N+](C)(C)CCC[N+]1(C)CC2C(CC3)C=CC3C2C1.[I-].[I-] |
InChI : InChI=1S/C17H32N2.2HI/c1-18(2,3)10-5-11-19(4)12-16-14-6-7-15(9-8-14)17(16)13-19;;/h6-7,14-17H,5,8-13H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : OIJRTZNXCMPJOO-UHFFFAOYSA-L |
CanonicalSyTyLFy : 96aa39ced9625cdd |
TotalMolweight : 518.255 |
Molweight : 264.455 |
MonoisotopicMass : 264.256548 |
CLogP : -4.3295 |
CLogS : -0.78 |
H Acceptors : 2 |
TotalSurfaceArea : 206.62 |
Relative PSA : -0.073759 |
Druglikeness : -2.097 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.52632 |
Molecula Flexibility : 0.41526 |
Molecular Complexity : 0.75402 |
Fragments : 3 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 4 |
Sp3Atoms : 17 |
Symmetricatoms : 7 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
2 Click to Load Molecule - 2-Methyl-2-[3-(trimethylazaniumyl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-ethanoisoindol-2-ium diiodide
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