Chemical : 1-Hexyl-4-({2-[hexyl(dimethyl)azaniumyl]ethyl}sulfanyl)pyridin-1-ium diiodide
Casrn : 878547-58-1 |
MolName : 1-Hexyl-4-({2-[hexyl(dimethyl)azaniumyl]ethyl}sulfanyl)pyridin-1-ium diiodide |
MolecularFormula : I.I.C21H40N2S |
Smiles : CCCCCC[N+](C)(C)CCSc1cc[n+](CCCCCC)cc1.[I-].[I-] |
InChI : InChI=1S/C21H40N2S.2HI/c1-5-7-9-11-15-22-16-13-21(14-17-22)24-20-19-23(3,4)18-12-10-8-6-2;;/h13-14,16-17H,5-12,15,18-20H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : CDTPBTOANHJVFW-UHFFFAOYSA-L |
CanonicalSyTyLFy : e4314ecce636087e |
TotalMolweight : 606.429 |
Molweight : 352.629 |
MonoisotopicMass : 352.291218 |
CLogP : -1.6375 |
CLogS : -2.887 |
H Acceptors : 2 |
TotalSurfaceArea : 308.09 |
Relative PSA : 0.040995 |
PolarSurfaceArea : 29.18 |
Druglikeness : -10.983 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.83333 |
Molecula Flexibility : 0.72851 |
Molecular Complexity : 0.57248 |
Fragments : 3 |
Non HAtoms : 24 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 14 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 3 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
2 Click to Load Molecule - 1-Hexyl-4-({2-[hexyl(dimethyl)azaniumyl]ethyl}sulfanyl)pyridin-1-ium diiodide
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