Chemical : 1-Ethyl-4-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
Casrn : 2642-25-3 |
MolName : 1-Ethyl-4-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide |
MolecularFormula : I.C23H23N2S |
Smiles : CCN1c(cccc2)c2S/C1=C/C=Cc1cc[n+](CC)c2ccccc12.[I-] |
InChI : InChI=1S/C23H23N2S.HI/c1-3-24-17-16-18(19-11-5-6-12-20(19)24)10-9-15-23-25(4-2)21-13-7-8-14-22(21)26-23;/h5-17H,3-4H2,1-2H3;1H/q+1;/p-1 |
InChIK : ZWIKBMUTEGLNPC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 3bfecfd01634c05e |
TotalMolweight : 486.416 |
Molweight : 359.516 |
MonoisotopicMass : 359.158193 |
CLogP : 1.0895 |
CLogS : -5.642 |
H Acceptors : 2 |
TotalSurfaceArea : 282.46 |
Relative PSA : 0.08426 |
PolarSurfaceArea : 32.42 |
Druglikeness : 1.5954 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.17041 |
Molecular Complexity : 0.85521 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 6 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
2 Click to Load Molecule - 1-Ethyl-4-[3-(3-ethyl-1,3-benzothiazol-2(3H)-ylidene)prop-1-en-1-yl]quinolin-1-ium iodide
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