Chemical : 1,2,4-Trimethylpyridin-1-ium iodide
Casrn : 15827-70-0 |
MolName : 1,2,4-Trimethylpyridin-1-ium iodide |
MolecularFormula : I.C8H12N |
Smiles : Cc1cc(C)[n+](C)cc1.[I-] |
InChI : InChI=1S/C8H12N.HI/c1-7-4-5-9(3)8(2)6-7;/h4-6H,1-3H3;1H/q+1;/p-1 |
InChIK : QYDJCYFTRFULIB-UHFFFAOYSA-M |
CanonicalSyTyLFy : 10fad26dc34591f6 |
TotalMolweight : 249.09 |
Molweight : 122.19 |
MonoisotopicMass : 122.096974 |
CLogP : -2.5231 |
CLogS : -1.196 |
H Acceptors : 1 |
TotalSurfaceArea : 107.34 |
Relative PSA : 0.025713 |
PolarSurfaceArea : 3.88 |
Druglikeness : -2.71 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecular Complexity : 0.73611 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
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 |
|---|---|---|---|---|---|---|
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |