Chemical : 3-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-methylcyclopent-1-en-1-yl}ethenyl)-1,3-benzothiazol-3-ium iodide
Casrn : 70446-31-0 |
MolName : 3-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-methylcyclopent-1-en-1-yl}ethenyl)-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C28H29N2S2 |
Smiles : CCN1c(cccc2)c2SC1=CC=C(CC1)C(C)=C1C=Cc1[n+](CC)c(cccc2)c2s1.[I-] |
InChI : InChI=1S/C28H29N2S2.HI/c1-4-29-23-10-6-8-12-25(23)31-27(29)18-16-21-14-15-22(20(21)3)17-19-28-30(5-2)24-11-7-9-13-26(24)32-28;/h6-13,16-19H,4-5,14-15H2,1-3H3;1H/q+1;/p-1 |
InChIK : NVJNVWJVFOKKJO-UHFFFAOYSA-M |
CanonicalSyTyLFy : 36d8aa0547d359ab |
TotalMolweight : 584.584 |
Molweight : 457.684 |
MonoisotopicMass : 457.177213 |
CLogP : 2.7493 |
CLogS : -6.282 |
H Acceptors : 2 |
TotalSurfaceArea : 352.31 |
Relative PSA : 0.12534 |
PolarSurfaceArea : 60.66 |
Druglikeness : 1.9227 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.53125 |
Molecula Flexibility : 0.23453 |
Molecular Complexity : 0.88462 |
Fragments : 2 |
Non HAtoms : 32 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 9 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
2 Click to Load Molecule - 3-Ethyl-2-(2-{3-[2-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)ethylidene]-2-methylcyclopent-1-en-1-yl}ethenyl)-1,3-benzothiazol-3-ium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|