Chemical : 3-Pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-3H-1,3-benzoxazol-1-ium iodide
Casrn : 53213-81-3 |
MolName : 3-Pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-3H-1,3-benzoxazol-1-ium iodide |
MolecularFormula : I.C27H33N2O2 |
Smiles : CCCCCn1c(cccc2)c2[o+]c1C=C/C=C1/Oc(cccc2)c2N1CCCCC.[I-] |
InChI : InChI=1S/C27H33N2O2.HI/c1-3-5-11-20-28-22-14-7-9-16-24(22)30-26(28)18-13-19-27-29(21-12-6-4-2)23-15-8-10-17-25(23)31-27;/h7-10,13-19H,3-6,11-12,20-21H2,1-2H3;1H/q+1;/p-1 |
InChIK : CDLMLYASVIQVPH-UHFFFAOYSA-M |
CanonicalSyTyLFy : c0e6fbeda1caf9f6 |
TotalMolweight : 544.471 |
Molweight : 417.571 |
MonoisotopicMass : 417.254203 |
CLogP : 7.0941 |
CLogS : -7.065 |
H Acceptors : 4 |
TotalSurfaceArea : 337.22 |
Relative PSA : 0.060554 |
PolarSurfaceArea : 17.4 |
Druglikeness : -8.4475 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : pyrylium |
Shape Index : 0.54839 |
Molecula Flexibility : 0.33481 |
Molecular Complexity : 0.86954 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 12 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
2 Click to Load Molecule - 3-Pentyl-2-[3-(3-pentyl-1,3-benzoxazol-2(3H)-ylidene)prop-1-en-1-yl]-3H-1,3-benzoxazol-1-ium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|