Chemical : 1,1'-(Pentane-1,5-diyl)bis(3-methyl-1-azabicyclo[2.2.2]octan-1-ium) diiodide
Casrn : 100916-86-7 |
MolName : 1,1'-(Pentane-1,5-diyl)bis(3-methyl-1-azabicyclo[2.2.2]octan-1-ium) diiodide |
MolecularFormula : I.I.C21H40N2 |
Smiles : CC1C(CC2)CC[N+]2(CCCCC[N+]2(CC3)CC(C)C3CC2)C1.[I-].[I-] |
InChI : InChI=1S/C21H40N2.2HI/c1-18-16-22(12-6-20(18)7-13-22)10-4-3-5-11-23-14-8-21(9-15-23)19(2)17-23;;/h18-21H,3-17H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : IOGZVIKCTSQJSM-UHFFFAOYSA-L |
CanonicalSyTyLFy : 3caa691563bff60c |
TotalMolweight : 574.363 |
Molweight : 320.563 |
MonoisotopicMass : 320.319148 |
CLogP : -2.2048 |
CLogS : -2.294 |
H Acceptors : 2 |
TotalSurfaceArea : 252.18 |
Relative PSA : -0.060433 |
Druglikeness : -3.6437 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.56522 |
Molecula Flexibility : 0.43106 |
Molecular Complexity : 0.68153 |
Fragments : 3 |
Non HAtoms : 23 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 6 |
Sp3Atoms : 23 |
Symmetricatoms : 13 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
2 Click to Load Molecule - 1,1'-(Pentane-1,5-diyl)bis(3-methyl-1-azabicyclo[2.2.2]octan-1-ium) diiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|