Chemical : N,N'-{Octane-1,8-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N,N-dimethylmethanaminium) diiodide
Casrn : 35096-60-7 |
MolName : N,N'-{Octane-1,8-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N,N-dimethylmethanaminium) diiodide |
MolecularFormula : I.I.C22H46N2O4 |
Smiles : C[N+](C)(C)CC1OC(CCCCCCCCC2OC(C[N+](C)(C)C)CO2)OC1.[I-].[I-] |
InChI : InChI=1S/C22H46N2O4.2HI/c1-23(2,3)15-19-17-25-21(27-19)13-11-9-7-8-10-12-14-22-26-18-20(28-22)16-24(4,5)6;;/h19-22H,7-18H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : HODHFDMMBMBJBD-UHFFFAOYSA-L |
CanonicalSyTyLFy : 628f81679041f31c |
TotalMolweight : 656.417 |
Molweight : 402.617 |
MonoisotopicMass : 402.345758 |
CLogP : -3.5646 |
CLogS : -1.034 |
H Acceptors : 6 |
TotalSurfaceArea : 326.94 |
Relative PSA : 0.075733 |
PolarSurfaceArea : 36.92 |
Druglikeness : -5.5575 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.71429 |
Molecula Flexibility : 0.54298 |
Molecular Complexity : 0.65055 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 13 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 28 |
Symmetricatoms : 16 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
2 Click to Load Molecule - N,N'-{Octane-1,8-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N,N-dimethylmethanaminium) diiodide
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