Chemical : 2-({7-[2-(Diethylamino)ethoxy]-9-oxo-9H-fluoren-2-yl}oxy)-N,N-diethyl-N-methylethan-1-aminium iodide
Casrn : 93418-47-4 |
MolName : 2-({7-[2-(Diethylamino)ethoxy]-9-oxo-9H-fluoren-2-yl}oxy)-N,N-diethyl-N-methylethan-1-aminium iodide |
MolecularFormula : I.C26H37N2O3 |
Smiles : CCN(CC)CCOc(cc1)cc2c1-c(ccc(OCC[N+](C)(CC)CC)c1)c1C2=O.[I-] |
InChI : InChI=1S/C26H37N2O3.HI/c1-6-27(7-2)14-16-30-20-10-12-22-23-13-11-21(19-25(23)26(29)24(22)18-20)31-17-15-28(5,8-3)9-4;/h10-13,18-19H,6-9,14-17H2,1-5H3;1H/q+1;/p-1 |
InChIK : ZMZHCVJSQUVRRM-UHFFFAOYSA-M |
CanonicalSyTyLFy : c3f35f11bf381e82 |
TotalMolweight : 552.491 |
Molweight : 425.591 |
MonoisotopicMass : 425.280418 |
CLogP : 1.1229 |
CLogS : -4.533 |
H Acceptors : 5 |
TotalSurfaceArea : 344.83 |
Relative PSA : 0.084012 |
PolarSurfaceArea : 38.77 |
Druglikeness : 4.6622 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.6129 |
Molecula Flexibility : 0.52409 |
Molecular Complexity : 0.83438 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 12 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 17 |
Symmetricatoms : 4 |
Amines : 2 |
AlkylAmines : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
2 Click to Load Molecule - 2-({7-[2-(Diethylamino)ethoxy]-9-oxo-9H-fluoren-2-yl}oxy)-N,N-diethyl-N-methylethan-1-aminium iodide
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