Chemical : 1,1'-Bis[2-(dimethylamino)-2-oxoethyl]-4,4'-bipyridin-1-ium diiodide
Casrn : 25015-60-5 |
MolName : 1,1'-Bis[2-(dimethylamino)-2-oxoethyl]-4,4'-bipyridin-1-ium diiodide |
MolecularFormula : I.I.C18H24N4O2 |
Smiles : CN(C)C(C[n+](cc1)ccc1-c1cc[n+](CC(N(C)C)=O)cc1)=O.[I-].[I-] |
InChI : InChI=1S/C18H24N4O2.2HI/c1-19(2)17(23)13-21-9-5-15(6-10-21)16-7-11-22(12-8-16)14-18(24)20(3)4;;/h5-12H,13-14H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : UUNXHQQPVDJDPA-UHFFFAOYSA-L |
CanonicalSyTyLFy : f0d5404ab21732ac |
TotalMolweight : 582.215 |
Molweight : 328.415 |
MonoisotopicMass : 328.189926 |
CLogP : -8.1304 |
CLogS : 0.342 |
H Acceptors : 6 |
TotalSurfaceArea : 260.28 |
Relative PSA : 0.14869 |
PolarSurfaceArea : 48.38 |
Druglikeness : 2.0225 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.52258 |
Molecular Complexity : 0.67534 |
Fragments : 3 |
Non HAtoms : 24 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 5 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 6 |
Symmetricatoms : 15 |
Amides : 2 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
2 Click to Load Molecule - 1,1'-Bis[2-(dimethylamino)-2-oxoethyl]-4,4'-bipyridin-1-ium diiodide
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