Chemical : Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[(trimethylazaniumyl)methyl]cyclopenta-2,4-dien-1-ide (1/1/1/1)
Casrn : 122188-47-0 |
MolName : Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[(trimethylazaniumyl)methyl]cyclopenta-2,4-dien-1-ide (1/1/1/1) |
MolecularFormula : I.Fe.C9H15N.C5H5 |
Smiles : C[N+](C)(C)Cc1ccc[cH-]1.[cH-]1cccc1.[Fe+2].[I-] |
InChI : InChI=1S/C9H15N.C5H5.Fe.HI/c1-10(2,3)8-9-6-4-5-7-9;1-2-4-5-3-1;;/h4-7H,8H2,1-3H3;1-5H;;1H/q;-1;+2;/p-1 |
InChIK : JIXIGMAACRMMNM-UHFFFAOYSA-M |
CanonicalSyTyLFy : dc68913474c50448 |
TotalMolweight : 385.065 |
Molweight : 137.225 |
MonoisotopicMass : 137.120449 |
CLogP : -2.2085 |
CLogS : -0.684 |
H Acceptors : 1 |
TotalSurfaceArea : 117.47 |
Relative PSA : -0.064868 |
Druglikeness : -2.6575 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.6 |
Molecula Flexibility : 0.55794 |
Molecular Complexity : 0.55452 |
Fragments : 4 |
Non HAtoms : 10 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 6 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
2 Click to Load Molecule - Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[(trimethylazaniumyl)methyl]cyclopenta-2,4-dien-1-ide (1/1/1/1)
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