Chemical : 2,2'-[3-(3-Ethyl-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene)penta-1,4-diene-1,5-diyl]bis(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium) diiodide
Casrn : 52067-57-9 |
MolName : 2,2'-[3-(3-Ethyl-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene)penta-1,4-diene-1,5-diyl]bis(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium) diiodide |
MolecularFormula : I.I.C20H28N6S3 |
Smiles : CCN1N=C(C)SC1=C(C=Cc1[n+](CC)nc(C)s1)C=Cc1[n+](CC)nc(C)s1.[I-].[I-] |
InChI : InChI=1S/C20H28N6S3.2HI/c1-7-24-18(27-14(4)21-24)12-10-17(20-26(9-3)23-16(6)29-20)11-13-19-25(8-2)22-15(5)28-19;;/h10-13H,7-9H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : PNDMRZWDWJKNEB-UHFFFAOYSA-L |
CanonicalSyTyLFy : 44f84326e9068fa2 |
TotalMolweight : 702.482 |
Molweight : 448.682 |
MonoisotopicMass : 448.153754 |
CLogP : -0.9439 |
CLogS : -2.859 |
H Acceptors : 6 |
TotalSurfaceArea : 345.04 |
Relative PSA : 0.29194 |
PolarSurfaceArea : 130.92 |
Druglikeness : 4.4049 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44828 |
Molecula Flexibility : 0.29411 |
Molecular Complexity : 0.83144 |
Fragments : 3 |
Non HAtoms : 29 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 7 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 11 |
Symmetricatoms : 10 |
Aromatic Nitrogens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
2 Click to Load Molecule - 2,2'-[3-(3-Ethyl-5-methyl-1,3,4-thiadiazol-2(3H)-ylidene)penta-1,4-diene-1,5-diyl]bis(3-ethyl-5-methyl-1,3,4-thiadiazol-3-ium) diiodide
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