Chemical : Morpholinium, 4-methyl-4-(3-(4-((4-methylmorpholinium-4-yl)acetyl)-1-piperazinyl)-3-oxopropyl)-, diiodide
Casrn : 88514-28-7 |
MolName : Morpholinium, 4-methyl-4-(3-(4-((4-methylmorpholinium-4-yl)acetyl)-1-piperazinyl)-3-oxopropyl)-, diiodide |
MolecularFormula : I.I.C19H36N4O4 |
Smiles : C[N+]1(CCC(N(CC2)CCN2C(C[N+]2(C)CCOCC2)=O)=O)CCOCC1.[I-].[I-] |
InChI : InChI=1S/C19H36N4O4.2HI/c1-22(9-13-26-14-10-22)8-3-18(24)20-4-6-21(7-5-20)19(25)17-23(2)11-15-27-16-12-23;;/h3-17H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : AOTYBLUJDNUEAG-UHFFFAOYSA-L |
CanonicalSyTyLFy : bda5e59211184f1a |
TotalMolweight : 638.319 |
Molweight : 384.519 |
MonoisotopicMass : 384.273656 |
CLogP : -7.1658 |
CLogS : 1.94 |
H Acceptors : 8 |
TotalSurfaceArea : 291.78 |
Relative PSA : 0.13003 |
PolarSurfaceArea : 59.08 |
Druglikeness : 4.4595 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.62963 |
Molecula Flexibility : 0.54377 |
Molecular Complexity : 0.68031 |
Fragments : 3 |
Non HAtoms : 27 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
Rotatable Bond : 5 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 21 |
Symmetricatoms : 6 |
Amides : 2 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
2 Click to Load Molecule - Morpholinium, 4-methyl-4-(3-(4-((4-methylmorpholinium-4-yl)acetyl)-1-piperazinyl)-3-oxopropyl)-, diiodide
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