Chemical : 1,1'-[Sulfanediyldi(ethane-2,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide
Casrn : 111588-22-8 |
MolName : 1,1'-[Sulfanediyldi(ethane-2,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C18H38N2S |
Smiles : CC[N+]1(CCSCC[N+]2(CC)CCCCC2)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C18H38N2S.2HI/c1-3-19(11-7-5-8-12-19)15-17-21-18-16-20(4-2)13-9-6-10-14-20;;/h3-18H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : POEILNXDYZGAJA-UHFFFAOYSA-L |
CanonicalSyTyLFy : a76ed3cf0418d859 |
TotalMolweight : 568.38 |
Molweight : 314.58 |
MonoisotopicMass : 314.275568 |
CLogP : -2.9124 |
CLogS : -1.819 |
H Acceptors : 2 |
TotalSurfaceArea : 260.43 |
Relative PSA : 0.0086396 |
PolarSurfaceArea : 25.3 |
Druglikeness : -4.7368 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.61905 |
Molecula Flexibility : 0.73469 |
Molecular Complexity : 0.54695 |
Fragments : 3 |
Non HAtoms : 21 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 21 |
Symmetricatoms : 12 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
2 Click to Load Molecule - 1,1'-[Sulfanediyldi(ethane-2,1-diyl)]bis(1-ethylpiperidin-1-ium) diiodide
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