Chemical : (2R)-1,1'-Bis[(pyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4)
Casrn : 1228077-88-0 |
MolName : (2R)-1,1'-Bis[(pyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4) |
MolecularFormula : HCl.HCl.HCl.HCl.C20H26N4 |
Smiles : C(c1ncccc1)N(CCC1)[C@H]1[C@@H]1N(Cc2ncccc2)CCC1.Cl.Cl.Cl.Cl |
InChI : InChI=1S/C20H26N4.4ClH/c1-3-11-21-17(7-1)15-23-13-5-9-19(23)20-10-6-14-24(20)16-18-8-2-4-12-22-18;;;;/h1-4,7-8,11-12,19-20H,5-6,9-10,13-16H2;4*1H/t19-,20-;;;;/m1..../s1 |
InChIK : WTQUEUGYNCZETF-XQHCZWOQSA-N |
CanonicalSyTyLFy : c9e15c5477e08f23 |
TotalMolweight : 468.298 |
Molweight : 322.454 |
MonoisotopicMass : 322.215746 |
CLogP : 1.9254 |
CLogS : -1.862 |
H Acceptors : 4 |
TotalSurfaceArea : 259.22 |
Relative PSA : 0.11203 |
PolarSurfaceArea : 32.26 |
Druglikeness : 3.5665 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.58333 |
Molecula Flexibility : 0.43737 |
Molecular Complexity : 0.80446 |
Fragments : 5 |
Non HAtoms : 24 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 12 |
Symmetricatoms : 12 |
Amines : 2 |
AlkylAmines : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
2 Click to Load Molecule - (2R)-1,1'-Bis[(pyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4)
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