Chemical : 2-Methyl-2-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-2-ium diiodide
Casrn : 74037-59-5 |
MolName : 2-Methyl-2-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-2-ium diiodide |
MolecularFormula : I.I.C18H32N2O |
Smiles : C[N+]1(CCC[N+]2(C)CCOCC2)CC2C(C3)C=CC3C2C1.[I-].[I-] |
InChI : InChI=1S/C18H32N2O.2HI/c1-19(8-10-21-11-9-19)6-3-7-20(2)13-17-15-4-5-16(12-15)18(17)14-20;;/h4-5,15-18H,3,6-14H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : JXAVQIYNYHRSNY-UHFFFAOYSA-L |
CanonicalSyTyLFy : 4623fd8a0159f70f |
TotalMolweight : 546.265 |
Molweight : 292.465 |
MonoisotopicMass : 292.251463 |
CLogP : -4.8654 |
CLogS : -0.577 |
H Acceptors : 3 |
TotalSurfaceArea : 219.88 |
Relative PSA : -0.023831 |
PolarSurfaceArea : 9.23 |
Druglikeness : -2.721 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : quart. ammonium |
Shape Index : 0.57143 |
Molecula Flexibility : 0.38712 |
Molecular Complexity : 0.76387 |
Fragments : 3 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 4 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 5 |
Sp3Atoms : 19 |
Symmetricatoms : 6 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
2 Click to Load Molecule - 2-Methyl-2-[3-(4-methylmorpholin-4-ium-4-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-4,7-methanoisoindol-2-ium diiodide
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