Chemical : 3-Ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-7-methyl-1,3-benzothiazol-3-ium iodide
Casrn : 10258-80-7 |
MolName : 3-Ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-7-methyl-1,3-benzothiazol-3-ium iodide |
MolecularFormula : I.C25H27N2S2 |
Smiles : CCN1c2cccc(C)c2SC1=CC=CC=Cc1[n+](CC)c(cccc2C)c2s1.[I-] |
InChI : InChI=1S/C25H27N2S2.HI/c1-5-26-20-14-10-12-18(3)24(20)28-22(26)16-8-7-9-17-23-27(6-2)21-15-11-13-19(4)25(21)29-23;/h7-17H,5-6H2,1-4H3;1H/q+1;/p-1 |
InChIK : OHZXHINQSWUTCN-UHFFFAOYSA-M |
CanonicalSyTyLFy : ac10c3c3a077521d |
TotalMolweight : 546.535 |
Molweight : 419.635 |
MonoisotopicMass : 419.161563 |
CLogP : 2.1251 |
CLogS : -6.2 |
H Acceptors : 2 |
TotalSurfaceArea : 329.42 |
Relative PSA : 0.13405 |
PolarSurfaceArea : 60.66 |
Druglikeness : 2.5021 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : tert. immonium |
Shape Index : 0.51724 |
Molecula Flexibility : 0.21608 |
Molecular Complexity : 0.89285 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 15 |
Sp3Atoms : 8 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
2 Click to Load Molecule - 3-Ethyl-2-[5-(3-ethyl-7-methyl-1,3-benzothiazol-2(3H)-ylidene)penta-1,3-dien-1-yl]-7-methyl-1,3-benzothiazol-3-ium iodide
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