Chemical : 3,3'-([1,3]Thiazolo[5,4-d][1,3]thiazole-2,5-diyl)bis(N,N,N,3-tetramethylbutan-1-aminium) diiodide
Casrn : 33328-57-3 |
MolName : 3,3'-([1,3]Thiazolo[5,4-d][1,3]thiazole-2,5-diyl)bis(N,N,N,3-tetramethylbutan-1-aminium) diiodide |
MolecularFormula : I.I.C20H38N4S2 |
Smiles : CC(C)(CC[N+](C)(C)C)c1nc(sc(C(C)(C)CC[N+](C)(C)C)n2)c2s1.[I-].[I-] |
InChI : InChI=1S/C20H38N4S2.2HI/c1-19(2,11-13-23(5,6)7)17-21-15-16(25-17)22-18(26-15)20(3,4)12-14-24(8,9)10;;/h11-14H2,1-10H3;2*1H/q+2;;/p-2 |
InChIK : SMYLXTHIFZVKJO-UHFFFAOYSA-L |
CanonicalSyTyLFy : 94f8b05f8c946316 |
TotalMolweight : 652.482 |
Molweight : 398.682 |
MonoisotopicMass : 398.253786 |
CLogP : -2.5886 |
CLogS : -2.778 |
H Acceptors : 4 |
TotalSurfaceArea : 307.48 |
Relative PSA : 0.15422 |
PolarSurfaceArea : 82.26 |
Druglikeness : -0.48092 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.57692 |
Molecula Flexibility : 0.70292 |
Molecular Complexity : 0.78055 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 8 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 8 |
Sp3Atoms : 18 |
Symmetricatoms : 16 |
Amines : 2 |
AlkylAmines : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
2 Click to Load Molecule - 3,3'-([1,3]Thiazolo[5,4-d][1,3]thiazole-2,5-diyl)bis(N,N,N,3-tetramethylbutan-1-aminium) diiodide
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