Chemical : 4-Bromo-N,N,N-trimethylanilinium iodide
Casrn : 33046-25-2 |
MolName : 4-Bromo-N,N,N-trimethylanilinium iodide |
MolecularFormula : I.C9H13NBr |
Smiles : C[N+](C)(C)c(cc1)ccc1Br.[I-] |
InChI : InChI=1S/C9H13BrN.HI/c1-11(2,3)9-6-4-8(10)5-7-9;/h4-7H,1-3H3;1H/q+1;/p-1 |
InChIK : OLOIISBKVOVCIC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 13acedddf93864f |
TotalMolweight : 342.013 |
Molweight : 215.113 |
MonoisotopicMass : 214.023135 |
CLogP : -2.6184 |
CLogS : -2.377 |
H Acceptors : 1 |
TotalSurfaceArea : 134.55 |
Relative PSA : -0.056633 |
Druglikeness : -4.6209 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.63636 |
Molecula Flexibility : 0.47637 |
Molecular Complexity : 0.6089 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Symmetricatoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |