Chemical : 3-Ethyl-2-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-5-methyl-1,3-benzothiazol-3-ium iodide
Casrn : 3148-90-1 |
MolName : 3-Ethyl-2-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-5-methyl-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C25H29N2S2 |
Smiles : CCC(C=C1Sc(ccc(C)c2)c2N1CC)=Cc1[n+](CC)c(cc(C)cc2)c2s1.[I-] |
InChI : InChI=1S/C25H29N2S2.HI/c1-6-19(15-24-26(7-2)20-13-17(4)9-11-22(20)28-24)16-25-27(8-3)21-14-18(5)10-12-23(21)29-25;/h9-16H,6-8H2,1-5H3;1H/q+1;/p-1 |
InChIK : BWTPJFDPMNWMCH-UHFFFAOYSA-M |
CanonicalSyTyLFy : 48315138fb0320e0 |
TotalMolweight : 548.551 |
Molweight : 421.651 |
MonoisotopicMass : 421.177213 |
CLogP : 2.5293 |
CLogS : -6.282 |
H Acceptors : 2 |
TotalSurfaceArea : 327.15 |
Relative PSA : 0.13498 |
PolarSurfaceArea : 60.66 |
Druglikeness : 3.058 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.51724 |
Molecula Flexibility : 0.33822 |
Molecular Complexity : 0.90011 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 10 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
2 Click to Load Molecule - 3-Ethyl-2-{2-[(3-ethyl-5-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]but-1-en-1-yl}-5-methyl-1,3-benzothiazol-3-ium iodide
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