Chemical : 3-Ethyl-2-({3-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}methyl)-1,3-benzothiazol-3-ium iodide
Casrn : 20517-94-6 |
MolName : 3-Ethyl-2-({3-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}methyl)-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C28H31N2S2 |
Smiles : CCN1c(cccc2)c2SC1=CC(CC(C)(C)C1)=CC1=Cc1[n+](CC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C28H31N2S2.HI/c1-5-29-22-11-7-9-13-24(22)31-26(29)16-20-15-21(19-28(3,4)18-20)17-27-30(6-2)23-12-8-10-14-25(23)32-27;/h7-17H,5-6,18-19H2,1-4H3;1H/q+1;/p-1 |
InChIK : FYSXSSIUGXIMOX-UHFFFAOYSA-M |
CanonicalSyTyLFy : ec67833488e9be0a |
TotalMolweight : 586.6 |
Molweight : 459.7 |
MonoisotopicMass : 459.192863 |
CLogP : 2.5953 |
CLogS : -6.453 |
H Acceptors : 2 |
TotalSurfaceArea : 350.27 |
Relative PSA : 0.12607 |
PolarSurfaceArea : 60.66 |
Druglikeness : 1.2853 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.46875 |
Molecula Flexibility : 0.28753 |
Molecular Complexity : 0.90577 |
Fragments : 2 |
Non HAtoms : 32 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 4 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
2 Click to Load Molecule - 3-Ethyl-2-({3-[(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene}methyl)-1,3-benzothiazol-3-ium iodide
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