Chemical : (2S)-1,1'-Bis[(6-methylpyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4)
Casrn : 1228077-89-1 |
MolName : (2S)-1,1'-Bis[(6-methylpyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4) |
MolecularFormula : HCl.HCl.HCl.HCl.C22H30N4 |
Smiles : Cc1cccc(CN(CCC2)[C@@H]2[C@H]2N(Cc3nc(C)ccc3)CCC2)n1.Cl.Cl.Cl.Cl |
InChI : InChI=1S/C22H30N4.4ClH/c1-17-7-3-9-19(23-17)15-25-13-5-11-21(25)22-12-6-14-26(22)16-20-10-4-8-18(2)24-20;;;;/h3-4,7-10,21-22H,5-6,11-16H2,1-2H3;4*1H/t21-,22-;;;;/m0..../s1 |
InChIK : ZWSAWWIIHCCUJE-VDUNKYASSA-N |
CanonicalSyTyLFy : 68fc246ed2bf4422 |
TotalMolweight : 496.352 |
Molweight : 350.508 |
MonoisotopicMass : 350.247046 |
CLogP : 2.7212 |
CLogS : -2.598 |
H Acceptors : 4 |
TotalSurfaceArea : 283.74 |
Relative PSA : 0.10235 |
PolarSurfaceArea : 32.26 |
Druglikeness : 3.4611 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.53846 |
Molecula Flexibility : 0.42777 |
Molecular Complexity : 0.81951 |
Fragments : 5 |
Non HAtoms : 26 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
StereoCenters : 2 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 13 |
Amines : 2 |
AlkylAmines : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
2 Click to Load Molecule - (2S)-1,1'-Bis[(6-methylpyridin-2-yl)methyl]-2,2'-bipyrrolidine--hydrogen chloride (1/4)
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