Chemical : 1,1'-[Piperazine-1,4-diylbis(3-oxopropane-3,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
Casrn : 1715-54-4 |
MolName : 1,1'-[Piperazine-1,4-diylbis(3-oxopropane-3,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide |
MolecularFormula : I.I.C22H42N4O2 |
Smiles : C[N+]1(CCC(N(CC2)CCN2C(CC[N+]2(C)CCCCC2)=O)=O)CCCCC1.[I-].[I-] |
InChI : InChI=1S/C22H42N4O2.2HI/c1-25(15-5-3-6-16-25)19-9-21(27)23-11-13-24(14-12-23)22(28)10-20-26(2)17-7-4-8-18-26;;/h3-20H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : YQCKUQHLUIHCAW-UHFFFAOYSA-L |
CanonicalSyTyLFy : 5007e16845d90246 |
TotalMolweight : 648.401 |
Molweight : 394.601 |
MonoisotopicMass : 394.330776 |
CLogP : -4.3834 |
CLogS : -0.108 |
H Acceptors : 6 |
TotalSurfaceArea : 313.06 |
Relative PSA : 0.057305 |
PolarSurfaceArea : 40.62 |
Druglikeness : 3.9869 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64286 |
Molecula Flexibility : 0.51849 |
Molecular Complexity : 0.6766 |
Fragments : 3 |
Non HAtoms : 28 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 6 |
Rings Closures : 3 |
Small Rings : 3 |
Sp3Atoms : 22 |
Symmetricatoms : 17 |
Amides : 2 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
2 Click to Load Molecule - 1,1'-[Piperazine-1,4-diylbis(3-oxopropane-3,1-diyl)]bis(1-methylpiperidin-1-ium) diiodide
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