1,4-Didodecyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium diiodide
CAS Number: 53333-75-8
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CCCCCCCCCCCC[N+]1(CC2)CC[N+]2(CCCCCCCCCCCC)CC1.[I-].[I-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
I.I.C30H62N2
Molecular Weight
450.836
Drug-likeness
-20.686
CAS
53333-75-8
InChI key
OUQUNUYHBCSWPH-UHFFFAOYSA-L
SMILES
CCCCCCCCCCCC[N+]1(CC2)CC[N+]2(CCCCCCCCCCCC)CC1.[I-].[I-]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: none
| Property | Value |
| CAS Number | 53333-75-8 |
| Molecule Name | 1,4-Didodecyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium diiodide |
| Molecular Formula | I.I.C30H62N2 |
| SMILES | CCCCCCCCCCCC[N+]1(CC2)CC[N+]2(CCCCCCCCCCCC)CC1.[I-].[I-] |
| InChI | InChI=1S/C30H62N2.2HI/c1-3-5-7-9-11-13-15-17-19-21-23-31-25-28-32(29-26-31,30-27-31)24-22-20-18-16-14-12-10-8-6-4-2;;/h3-30H2,1-2H3;2*1H/q+2;;/p-2 |
| InChI Key | OUQUNUYHBCSWPH-UHFFFAOYSA-L |
| CanonicalSyTyLFy | 89b3cfa53874ed0a |
| TotalMolweight | 704.636 |
| Molecular Weight | 450.836 |
| MonoisotopicMass | 450.491298 |
| CLogP | 3.6612 |
| CLogS | -4.992 |
| H Acceptors | 2 |
| TotalSurfaceArea | 408.06 |
| Relative PSA | -0.037347 |
| Drug-likeness | -20.686 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.875 |
| Molecula Flexibility | 0.48606 |
| Molecular Complexity | 0.63634 |
| Fragments | 3 |
| Non HAtoms | 32 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 22 |
| Rings Closures | 2 |
| Small Rings | 3 |
| Sp3Atoms | 32 |
| Symmetricatoms | 18 |
| Amines | 2 |
| AlkylAmines | 2 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 | ChemrytIQ |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 | ChemrytIQ |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 | ChemrytIQ |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 | ChemrytIQ |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 | ChemrytIQ |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 | ChemrytIQ |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 | ChemrytIQ |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 | ChemrytIQ |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 | ChemrytIQ |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 | ChemrytIQ |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 | ChemrytIQ |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 | ChemrytIQ |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 | ChemrytIQ |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 | ChemrytIQ |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 | ChemrytIQ |