Chemical : 1-(8-{[(2R)-2-Phenylbutanoyl]oxy}octyl)pyridin-1-ium iodide
Casrn : 824432-16-8 |
MolName : 1-(8-{[(2R)-2-Phenylbutanoyl]oxy}octyl)pyridin-1-ium iodide |
MolecularFormula : I.C23H32NO2 |
Smiles : CC[C@@H](C(OCCCCCCCC[n+]1ccccc1)=O)c1ccccc1.[I-] |
InChI : InChI=1S/C23H32NO2.HI/c1-2-22(21-15-9-7-10-16-21)23(25)26-20-14-6-4-3-5-11-17-24-18-12-8-13-19-24;/h7-10,12-13,15-16,18-19,22H,2-6,11,14,17,20H2,1H3;1H/q+1;/p-1/t22-;/m1./s1 |
InChIK : IXOGJNNWJFVRSB-VZYDHVRKSA-M |
CanonicalSyTyLFy : 33b98fb370cb3c31 |
TotalMolweight : 481.412 |
Molweight : 354.512 |
MonoisotopicMass : 354.243304 |
CLogP : 1.5992 |
CLogS : -3.785 |
H Acceptors : 3 |
TotalSurfaceArea : 306.67 |
Relative PSA : 0.08413 |
PolarSurfaceArea : 30.18 |
Druglikeness : -9.1562 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.73077 |
Molecula Flexibility : 0.50686 |
Molecular Complexity : 0.61487 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 4 |
Aromatic Nitrogens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |