Chemical : 1-Methyl-3,5-bis[(octadecyloxy)carbonyl]pyridin-1-ium iodide
Casrn : 648880-85-7 |
MolName : 1-Methyl-3,5-bis[(octadecyloxy)carbonyl]pyridin-1-ium iodide |
MolecularFormula : I.C44H80NO4 |
Smiles : CCCCCCCCCCCCCCCCCCOC(c1cc(C(OCCCCCCCCCCCCCCCCCC)=O)c[n+](C)c1)=O.[I-] |
InChI : InChI=1S/C44H80NO4.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-48-43(46)41-38-42(40-45(3)39-41)44(47)49-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;/h38-40H,4-37H2,1-3H3;1H/q+1;/p-1 |
InChIK : AAPMZMUXBMDFEU-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6b78db3758f5d9f3 |
TotalMolweight : 814.022 |
Molweight : 687.122 |
MonoisotopicMass : 686.608734 |
CLogP : 11.915 |
CLogS : -10.006 |
H Acceptors : 5 |
TotalSurfaceArea : 630.68 |
Relative PSA : 0.07744 |
PolarSurfaceArea : 56.48 |
Druglikeness : -23.108 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.87755 |
Molecula Flexibility : 0.52483 |
Molecular Complexity : 0.75903 |
Fragments : 2 |
Non HAtoms : 49 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 38 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 39 |
Symmetricatoms : 23 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |