Chemical : 9,9-Dimethyl-3-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide
Casrn : 102585-73-9 |
MolName : 9,9-Dimethyl-3-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide |
MolecularFormula : I.I.C18H35N3O |
Smiles : C[N+](C)(C(CCC1)C2)C1CN2C(CC[N+]1(C)CCCCC1)=O.[I-].[I-] |
InChI : InChI=1S/C18H35N3O.2HI/c1-20(2)16-8-7-9-17(20)15-19(14-16)18(22)10-13-21(3)11-5-4-6-12-21;;/h16-17H,4-15H2,1-3H3;2*1H/q+2;;/p-2 |
InChIK : MKILHVUQGLPRBJ-UHFFFAOYSA-L |
CanonicalSyTyLFy : 245895dfea1fc9e4 |
TotalMolweight : 563.296 |
Molweight : 309.496 |
MonoisotopicMass : 309.278012 |
CLogP : -4.6228 |
CLogS : -0.589 |
H Acceptors : 4 |
TotalSurfaceArea : 239.71 |
Relative PSA : 0.0056318 |
PolarSurfaceArea : 20.31 |
Druglikeness : 1.5589 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.54545 |
Molecula Flexibility : 0.50407 |
Molecular Complexity : 0.72855 |
Fragments : 3 |
Non HAtoms : 22 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 3 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 19 |
Symmetricatoms : 6 |
Amides : 1 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
2 Click to Load Molecule - 9,9-Dimethyl-3-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]-3,9-diazabicyclo[3.3.1]nonan-9-ium diiodide
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