Chemical : N,N,N-Trimethyl-4-nitroanilinium iodide
Casrn : 73636-93-8 |
MolName : N,N,N-Trimethyl-4-nitroanilinium iodide |
MolecularFormula : I.C9H13N2O2 |
Smiles : C[N+](C)(C)c(cc1)ccc1[N+]([O-])=O.[I-] |
InChI : InChI=1S/C9H13N2O2.HI/c1-11(2,3)9-6-4-8(5-7-9)10(12)13;/h4-7H,1-3H3;1H/q+1;/p-1 |
InChIK : LPUVVXYPBWEVHZ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 16c931cf7143a35f |
TotalMolweight : 308.114 |
Molweight : 181.214 |
MonoisotopicMass : 181.097703 |
CLogP : -4.2652 |
CLogS : -2.003 |
H Acceptors : 4 |
TotalSurfaceArea : 139.59 |
Relative PSA : 0.16334 |
PolarSurfaceArea : 45.82 |
Druglikeness : -7.5742 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium; aromatic nitro |
Shape Index : 0.61538 |
Molecula Flexibility : 0.51458 |
Molecular Complexity : 0.57762 |
Fragments : 2 |
Non HAtoms : 13 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
AcidicOxygens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |