Chemical : 4,4'-(Decane-1,10-diyl)bis(1-ethyl-1-methylpiperazin-1-ium) diiodide
Casrn : 3563-78-8 |
MolName : 4,4'-(Decane-1,10-diyl)bis(1-ethyl-1-methylpiperazin-1-ium) diiodide |
MolecularFormula : I.I.C24H52N4 |
Smiles : CC[N+]1(C)CCN(CCCCCCCCCCN2CC[N+](C)(CC)CC2)CC1.[I-].[I-] |
InChI : InChI=1S/C24H52N4.2HI/c1-5-27(3)21-17-25(18-22-27)15-13-11-9-7-8-10-12-14-16-26-19-23-28(4,6-2)24-20-26;;/h5-24H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : NJQRQRLQUGSHLB-UHFFFAOYSA-L |
CanonicalSyTyLFy : 93af088e753ed5f3 |
TotalMolweight : 650.505 |
Molweight : 396.705 |
MonoisotopicMass : 396.419196 |
CLogP : -2.0326 |
CLogS : -0.598 |
H Acceptors : 4 |
TotalSurfaceArea : 343.1 |
Relative PSA : -0.023725 |
PolarSurfaceArea : 6.48 |
Druglikeness : -3.2945 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.78571 |
Molecula Flexibility : 0.51376 |
Molecular Complexity : 0.60895 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 28 |
Symmetricatoms : 16 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - 4,4'-(Decane-1,10-diyl)bis(1-ethyl-1-methylpiperazin-1-ium) diiodide
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