Chemical : 1-Methyl-1-[(2-methyl-2-{3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl}-1,3-dioxolan-4-yl)methyl]pyrrolidin-1-ium diiodide
Casrn : 41040-78-2 |
MolName : 1-Methyl-1-[(2-methyl-2-{3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl}-1,3-dioxolan-4-yl)methyl]pyrrolidin-1-ium diiodide |
MolecularFormula : I.I.C20H38N2O4 |
Smiles : CC1(CCC(OCC[N+]2(C)CCCC2)=O)OC(C[N+]2(C)CCCC2)CO1.[I-].[I-] |
InChI : InChI=1S/C20H38N2O4.2HI/c1-20(25-17-18(26-20)16-22(3)12-6-7-13-22)9-8-19(23)24-15-14-21(2)10-4-5-11-21;;/h18H,4-17H2,1-3H3;2*1H/q+2;;/p-2 |
InChIK : NOJFGMRESKGIJP-UHFFFAOYSA-L |
CanonicalSyTyLFy : 5895969daee9dc5d |
TotalMolweight : 624.332 |
Molweight : 370.532 |
MonoisotopicMass : 370.283158 |
CLogP : -4.7684 |
CLogS : -0.849 |
H Acceptors : 6 |
TotalSurfaceArea : 284.84 |
Relative PSA : 0.097599 |
PolarSurfaceArea : 44.76 |
Druglikeness : -2.0746 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.61538 |
Molecula Flexibility : 0.60039 |
Molecular Complexity : 0.69646 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 9 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 24 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
2 Click to Load Molecule - 1-Methyl-1-[(2-methyl-2-{3-[2-(1-methylpyrrolidin-1-ium-1-yl)ethoxy]-3-oxopropyl}-1,3-dioxolan-4-yl)methyl]pyrrolidin-1-ium diiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|