Chemical : 5-Hydroxy-1,2-dimethylpyridin-1-ium iodide
Casrn : 59344-35-3 |
MolName : 5-Hydroxy-1,2-dimethylpyridin-1-ium iodide |
MolecularFormula : I.C7H10NO |
Smiles : Cc(cc1)[n+](C)cc1O.[I-] |
InChI : InChI=1S/C7H9NO.HI/c1-6-3-4-7(9)5-8(6)2;/h3-5H,1-2H3;1H |
InChIK : UHHBCPROXIMJMD-UHFFFAOYSA-N |
CanonicalSyTyLFy : 703c7bdf05a7f226 |
TotalMolweight : 251.062 |
Molweight : 124.162 |
MonoisotopicMass : 124.076239 |
CLogP : -3.2127 |
CLogS : -0.556 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 101.43 |
Relative PSA : 0.15636 |
PolarSurfaceArea : 24.11 |
Druglikeness : -2.5047 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecular Complexity : 0.76113 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |