Chemical : 8,8'-[Pentane-1,5-diylbis(oxy)]bis(1-ethylquinolin-1-ium) diiodide
Casrn : 7564-26-3 |
MolName : 8,8'-[Pentane-1,5-diylbis(oxy)]bis(1-ethylquinolin-1-ium) diiodide |
MolecularFormula : I.I.C27H32N2O2 |
Smiles : CC[n+]1c2c(OCCCCCOc3cccc4ccc[n+](CC)c34)cccc2ccc1.[I-].[I-] |
InChI : InChI=1S/C27H32N2O2.2HI/c1-3-28-18-10-14-22-12-8-16-24(26(22)28)30-20-6-5-7-21-31-25-17-9-13-23-15-11-19-29(4-2)27(23)25;;/h8-19H,3-7,20-21H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : FSOARPLCJUSEDY-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8e937c2300b64b13 |
TotalMolweight : 670.363 |
Molweight : 416.563 |
MonoisotopicMass : 416.246378 |
CLogP : -2.3254 |
CLogS : -4.442 |
H Acceptors : 4 |
TotalSurfaceArea : 337.66 |
Relative PSA : 0.075579 |
PolarSurfaceArea : 26.22 |
Druglikeness : -8.3283 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.54839 |
Molecula Flexibility : 0.3628 |
Molecular Complexity : 0.85734 |
Fragments : 3 |
Non HAtoms : 31 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 11 |
Symmetricatoms : 15 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
2 Click to Load Molecule - 8,8'-[Pentane-1,5-diylbis(oxy)]bis(1-ethylquinolin-1-ium) diiodide
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