Chemical : 3-[4-(Octadecyloxy)butyl]-1,3-thiazol-3-ium iodide
Casrn : 105050-82-6 |
MolName : 3-[4-(Octadecyloxy)butyl]-1,3-thiazol-3-ium iodide |
MolecularFormula : I.C25H48NOS |
Smiles : CCCCCCCCCCCCCCCCCCOCCCC[n+]1cscc1.[I-] |
InChI : InChI=1S/C25H48NOS.HI/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-22-27-23-19-17-20-26-21-24-28-25-26;/h21,24-25H,2-20,22-23H2,1H3;1H/q+1;/p-1 |
InChIK : COBJPTQRDYVMED-UHFFFAOYSA-M |
CanonicalSyTyLFy : 45717e46c9ec6976 |
TotalMolweight : 537.628 |
Molweight : 410.728 |
MonoisotopicMass : 410.345659 |
CLogP : 4.856 |
CLogS : -5.058 |
H Acceptors : 2 |
TotalSurfaceArea : 377.72 |
Relative PSA : 0.087684 |
PolarSurfaceArea : 41.35 |
Druglikeness : -25.561 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.92857 |
Molecula Flexibility : 0.53657 |
Molecular Complexity : 0.49511 |
Fragments : 2 |
Non HAtoms : 28 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 22 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 23 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |