Chemical : 3,3'-(Butane-1,4-diyl)bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide
Casrn : 3406-44-8 |
MolName : 3,3'-(Butane-1,4-diyl)bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide |
MolecularFormula : I.I.C22H44N4 |
Smiles : C[N+]1(C)C2CN(CCCCN3CC(CCC4)[N+](C)(C)C4C3)CC1CCC2.[I-].[I-] |
InChI : InChI=1S/C22H44N4.2HI/c1-25(2)19-9-7-10-20(25)16-23(15-19)13-5-6-14-24-17-21-11-8-12-22(18-24)26(21,3)4;;/h19-22H,5-18H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : QVNVGTVAPQGSOF-UHFFFAOYSA-L |
CanonicalSyTyLFy : b0cf6785e2822e6c |
TotalMolweight : 618.419 |
Molweight : 364.619 |
MonoisotopicMass : 364.356596 |
CLogP : -4.1752 |
CLogS : -0.602 |
H Acceptors : 4 |
TotalSurfaceArea : 283.54 |
Relative PSA : -0.028708 |
PolarSurfaceArea : 6.48 |
Druglikeness : 0.10241 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.53846 |
Molecula Flexibility : 0.52815 |
Molecular Complexity : 0.77872 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 4 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Sp3Atoms : 26 |
Symmetricatoms : 17 |
Amines : 4 |
AlkylAmines : 4 |
BasicNitrogens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
2 Click to Load Molecule - 3,3'-(Butane-1,4-diyl)bis(9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium) diiodide
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