Chemical : N,N,N-Trimethyl-4-[(trimethylazaniumyl)methyl]anilinium diiodide
Casrn : 63951-19-9 |
MolName : N,N,N-Trimethyl-4-[(trimethylazaniumyl)methyl]anilinium diiodide |
MolecularFormula : I.I.C13H24N2 |
Smiles : C[N+](C)(C)Cc(cc1)ccc1[N+](C)(C)C.[I-].[I-] |
InChI : InChI=1S/C13H24N2.2HI/c1-14(2,3)11-12-7-9-13(10-8-12)15(4,5)6;;/h7-10H,11H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : XKJPMAOXOIOVIC-UHFFFAOYSA-L |
CanonicalSyTyLFy : bf05ac914937483 |
TotalMolweight : 462.148 |
Molweight : 208.348 |
MonoisotopicMass : 208.193948 |
CLogP : -6.6585 |
CLogS : -0.792 |
H Acceptors : 2 |
TotalSurfaceArea : 172.34 |
Relative PSA : -0.08843 |
Druglikeness : -2.6575 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.6 |
Molecula Flexibility : 0.56881 |
Molecular Complexity : 0.50791 |
Fragments : 3 |
Non HAtoms : 15 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 9 |
Symmetricatoms : 6 |
Amines : 2 |
AlkylAmines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - N,N,N-Trimethyl-4-[(trimethylazaniumyl)methyl]anilinium diiodide
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