Chemical : 2-(2-Dodecylphenyl)-3,4,4-trimethyl-4,5-dihydro-1,3-oxazol-3-ium iodide
Casrn : 96998-81-1 |
MolName : 2-(2-Dodecylphenyl)-3,4,4-trimethyl-4,5-dihydro-1,3-oxazol-3-ium iodide |
MolecularFormula : I.C24H40NO |
Smiles : CCCCCCCCCCCCc(cccc1)c1C1=[N+](C)C(C)(C)CO1.[I-] |
InChI : InChI=1S/C24H40NO.HI/c1-5-6-7-8-9-10-11-12-13-14-17-21-18-15-16-19-22(21)23-25(4)24(2,3)20-26-23;/h15-16,18-19H,5-14,17,20H2,1-4H3;1H/q+1;/p-1 |
InChIK : QEPGXIUESAQJRQ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 5d0a55ba666b9bed |
TotalMolweight : 485.488 |
Molweight : 358.588 |
MonoisotopicMass : 358.310989 |
CLogP : 6.7603 |
CLogS : -5.049 |
H Acceptors : 2 |
TotalSurfaceArea : 307.34 |
Relative PSA : 0.015618 |
PolarSurfaceArea : 12.24 |
Druglikeness : -21.465 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.69231 |
Molecula Flexibility : 0.50166 |
Molecular Complexity : 0.76523 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 12 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 18 |
Symmetricatoms : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - 2-(2-Dodecylphenyl)-3,4,4-trimethyl-4,5-dihydro-1,3-oxazol-3-ium iodide
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