Chemical : 2-{[4,6-Bis({2-[diethyl(methyl)azaniumyl]ethyl}imino)-1,3,5-triazinan-2-ylidene]amino}-N,N-diethyl-N-methylethan-1-aminium triiodide
Casrn : 63979-25-9 |
MolName : 2-{[4,6-Bis({2-[diethyl(methyl)azaniumyl]ethyl}imino)-1,3,5-triazinan-2-ylidene]amino}-N,N-diethyl-N-methylethan-1-aminium triiodide |
MolecularFormula : I.I.I.C24H54N9 |
Smiles : CC[N+](C)(CC)CC/N=C(\N/C(/N1)=N\CC[N+](C)(CC)CC)/N/C1=N/CC[N+](C)(CC)CC.[I-].[I-].[I-] |
InChI : InChI=1S/C24H54N9.3HI/c1-10-31(7,11-2)19-16-25-22-28-23(26-17-20-32(8,12-3)13-4)30-24(29-22)27-18-21-33(9,14-5)15-6;;;/h10-21H2,1-9H3,(H3,25,26,27,28,29,30);3*1H/q+3;;;/p-3 |
InChIK : VMKCJDKUSMBRND-UHFFFAOYSA-K |
CanonicalSyTyLFy : b12f3d9d3adb4531 |
TotalMolweight : 849.456 |
Molweight : 468.756 |
MonoisotopicMass : 468.450216 |
CLogP : -7.701 |
CLogS : -1.355 |
H Acceptors : 9 |
H Donors : 3 |
TotalSurfaceArea : 396.39 |
Relative PSA : 0.11617 |
PolarSurfaceArea : 73.17 |
Druglikeness : -1.0676 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : low |
Nasty Functions : quart. ammonium |
Shape Index : 0.45455 |
Molecula Flexibility : 0.60352 |
Molecular Complexity : 0.69536 |
Fragments : 4 |
Non HAtoms : 33 |
NonCHAtoms : 9 |
Electronegative Atoms : 9 |
Rotatable Bond : 15 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 24 |
Symmetricatoms : 24 |
Amines : 3 |
AlkylAmines : 3 |
BasicNitrogens : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
2 Click to Load Molecule - 2-{[4,6-Bis({2-[diethyl(methyl)azaniumyl]ethyl}imino)-1,3,5-triazinan-2-ylidene]amino}-N,N-diethyl-N-methylethan-1-aminium triiodide
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