Chemical : 1-Methyl-1-(1-{4-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl}-1-oxopropan-2-yl)piperidin-1-ium diiodide
Casrn : 88514-26-5 |
MolName : 1-Methyl-1-(1-{4-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl}-1-oxopropan-2-yl)piperidin-1-ium diiodide |
MolecularFormula : I.I.C22H42N4O2 |
Smiles : CC(C(N(CC1)CCN1C(CC[N+]1(C)CCCCC1)=O)=O)[N+]1(C)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C22H42N4O2.2HI/c1-20(26(3)17-8-5-9-18-26)22(28)24-13-11-23(12-14-24)21(27)10-19-25(2)15-6-4-7-16-25;;/h20H,4-19H2,1-3H3;2*1H/q+2;;/p-2/t20-;;/m0../s1 |
InChIK : SKDYCWMDMKELHM-FJSYBICCSA-L |
CanonicalSyTyLFy : dd94268e2ca480ec |
TotalMolweight : 648.401 |
Molweight : 394.601 |
MonoisotopicMass : 394.330776 |
CLogP : -4.4785 |
CLogS : -0.216 |
H Acceptors : 6 |
TotalSurfaceArea : 310.3 |
Relative PSA : 0.057815 |
PolarSurfaceArea : 40.62 |
Druglikeness : 4.163 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.60714 |
Molecula Flexibility : 0.54498 |
Molecular Complexity : 0.71389 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 22 |
Symmetricatoms : 6 |
Amides : 2 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
2 Click to Load Molecule - 1-Methyl-1-(1-{4-[3-(1-methylpiperidin-1-ium-1-yl)propanoyl]piperazin-1-yl}-1-oxopropan-2-yl)piperidin-1-ium diiodide
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