Chemical : Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[1-(trimethylazaniumyl)ethyl]cyclopenta-2,4-dien-1-ide (1/1/1/1)
Casrn : 67999-68-2 |
MolName : Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[1-(trimethylazaniumyl)ethyl]cyclopenta-2,4-dien-1-ide (1/1/1/1) |
MolecularFormula : I.Fe.C10H17N.C5H5 |
Smiles : CC(c1ccc[cH-]1)[N+](C)(C)C.[cH-]1cccc1.[Fe+2].[I-] |
InChI : InChI=1S/C10H17N.C5H5.Fe.HI/c1-9(11(2,3)4)10-7-5-6-8-10;1-2-4-5-3-1;;/h5-9H,1-4H3;1-5H;;1H/q;-1;+2;/p-1/t9-;;;/m0.../s1 |
InChIK : TWLORLCYKLXGPN-DXYFNVQQSA-M |
CanonicalSyTyLFy : 4c078f0ef3ce2d04 |
TotalMolweight : 399.092 |
Molweight : 151.252 |
MonoisotopicMass : 151.136099 |
CLogP : -1.9218 |
CLogS : -0.755 |
H Acceptors : 1 |
TotalSurfaceArea : 128.47 |
Relative PSA : -0.059313 |
Druglikeness : -1.4739 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.58217 |
Molecular Complexity : 0.65162 |
Fragments : 4 |
Non HAtoms : 11 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 5 |
Sp3Atoms : 7 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
2 Click to Load Molecule - Iron(2+) iodide cyclopenta-2,4-dien-1-ide--2-[1-(trimethylazaniumyl)ethyl]cyclopenta-2,4-dien-1-ide (1/1/1/1)
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