Chemical : 1,1'-(Decane-1,10-diyl)bis[3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium] diiodide
Casrn : 105476-79-7 |
MolName : 1,1'-(Decane-1,10-diyl)bis[3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium] diiodide |
MolecularFormula : I.I.C28H50N2O4 |
Smiles : COC(C1C(CC2)CC[N+]2(CCCCCCCCCC[N+]2(CCC3CC2)CC3C(OC)=O)C1)=O.[I-].[I-] |
InChI : InChI=1S/C28H50N2O4.2HI/c1-33-27(31)25-21-29(17-11-23(25)12-18-29)15-9-7-5-3-4-6-8-10-16-30-19-13-24(14-20-30)26(22-30)28(32)34-2;;/h23-26H,3-22H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : NRBZIZXEYNLYTG-UHFFFAOYSA-L |
CanonicalSyTyLFy : d21fb36a08723b0a |
TotalMolweight : 732.515 |
Molweight : 478.715 |
MonoisotopicMass : 478.377058 |
CLogP : -1.6296 |
CLogS : -2.85 |
H Acceptors : 6 |
TotalSurfaceArea : 376.48 |
Relative PSA : 0.081917 |
PolarSurfaceArea : 52.6 |
Druglikeness : -7.8399 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64706 |
Molecula Flexibility : 0.47155 |
Molecular Complexity : 0.80599 |
Fragments : 3 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 2 |
Rotatable Bond : 15 |
Rings Closures : 4 |
Small Rings : 6 |
Sp3Atoms : 30 |
Symmetricatoms : 19 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
2 Click to Load Molecule - 1,1'-(Decane-1,10-diyl)bis[3-(methoxycarbonyl)-1-azabicyclo[2.2.2]octan-1-ium] diiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|