Chemical : 3-{3-[Diethyl(methyl)azaniumyl]propyl}-9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide
Casrn : 102585-70-6 |
MolName : 3-{3-[Diethyl(methyl)azaniumyl]propyl}-9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide |
MolecularFormula : I.I.C17H37N3 |
Smiles : CC[N+](C)(CC)CCCN1CC(CCC2)[N+](C)(C)C2C1.[I-].[I-] |
InChI : InChI=1S/C17H37N3.2HI/c1-6-20(5,7-2)13-9-12-18-14-16-10-8-11-17(15-18)19(16,3)4;;/h16-17H,6-15H2,1-5H3;2*1H/q+2;;/p-2 |
InChIK : MSINDPAPBSJZQC-UHFFFAOYSA-L |
CanonicalSyTyLFy : ced5135d6371935 |
TotalMolweight : 537.302 |
Molweight : 283.502 |
MonoisotopicMass : 283.298747 |
CLogP : -4.4307 |
CLogS : -0.251 |
H Acceptors : 3 |
TotalSurfaceArea : 232.46 |
Relative PSA : -0.050288 |
PolarSurfaceArea : 3.24 |
Druglikeness : -2.0823 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.55 |
Molecula Flexibility : 0.58355 |
Molecular Complexity : 0.68745 |
Fragments : 3 |
Non HAtoms : 20 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 20 |
Symmetricatoms : 6 |
Amines : 3 |
AlkylAmines : 3 |
BasicNitrogens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
2 Click to Load Molecule - 3-{3-[Diethyl(methyl)azaniumyl]propyl}-9,9-dimethyl-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide
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