Chemical : 1-Hexadecyl-2,4-dimethylpyridin-1-ium iodide
Casrn : 78191-89-6 |
MolName : 1-Hexadecyl-2,4-dimethylpyridin-1-ium iodide |
MolecularFormula : I.C23H42N |
Smiles : CCCCCCCCCCCCCCCC[n+]1c(C)cc(C)cc1.[I-] |
InChI : InChI=1S/C23H42N.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-22(2)21-23(24)3;/h18,20-21H,4-17,19H2,1-3H3;1H/q+1;/p-1 |
InChIK : WZVMUASQFNKICQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : f801afdde03b9b6b |
TotalMolweight : 459.493 |
Molweight : 332.593 |
MonoisotopicMass : 332.331724 |
CLogP : 4.0945 |
CLogS : -4.981 |
H Acceptors : 1 |
TotalSurfaceArea : 313.74 |
Relative PSA : 0.0087971 |
PolarSurfaceArea : 3.88 |
Druglikeness : -20.686 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.875 |
Molecula Flexibility : 0.48837 |
Molecular Complexity : 0.59413 |
Fragments : 2 |
Non HAtoms : 24 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 15 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |