Chemical : 1-{[4-(Hexadecyloxy)-3-methoxyphenyl](methylsulfanyl)methylidene}piperidin-1-ium iodide
Casrn : 3-6-6392 |
MolName : 1-{[4-(Hexadecyloxy)-3-methoxyphenyl](methylsulfanyl)methylidene}piperidin-1-ium iodide |
MolecularFormula : I.C30H52NO2S |
Smiles : CCCCCCCCCCCCCCCCOc(ccc(C(SC)=[N+]1CCCCC1)c1)c1OC.[I-] |
InChI : InChI=1S/C30H52NO2S.HI/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-28-22-21-27(26-29(28)32-2)30(34-3)31-23-18-17-19-24-31;/h21-22,26H,4-20,23-25H2,1-3H3;1H/q+1;/p-1 |
InChIK : QZUOZWXCKJAWDI-UHFFFAOYSA-M |
CanonicalSyTyLFy : b7542ce786d4a325 |
TotalMolweight : 617.714 |
Molweight : 490.814 |
MonoisotopicMass : 490.371874 |
CLogP : 8.7974 |
CLogS : -7.464 |
H Acceptors : 3 |
TotalSurfaceArea : 422.24 |
Relative PSA : 0.076473 |
PolarSurfaceArea : 46.77 |
Druglikeness : -21.908 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.76471 |
Molecula Flexibility : 0.44902 |
Molecular Complexity : 0.7659 |
Fragments : 2 |
Non HAtoms : 34 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 19 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 26 |
Symmetricatoms : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
2 Click to Load Molecule - 1-{[4-(Hexadecyloxy)-3-methoxyphenyl](methylsulfanyl)methylidene}piperidin-1-ium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|