N,N,N-Trimethyl-2-[(2-methylbenzoyl)oxy]ethan-1-aminium iodide
CAS Number: 28418-91-9
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Cc(cccc1)c1C(OCC[N+](C)(C)C)=O.[I-]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: none
Formula
I.C13H20NO2
Molecular Weight
222.307
Drug-likeness
-1.0202
CAS
28418-91-9
InChI key
NVLXSBKBVKDYQG-UHFFFAOYSA-M
SMILES
Cc(cccc1)c1C(OCC[N+](C)(C)C)=O.[I-]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: none | Reproductive effective: low
| Property | Value |
| CAS Number | 28418-91-9 |
| Molecule Name | N,N,N-Trimethyl-2-[(2-methylbenzoyl)oxy]ethan-1-aminium iodide |
| Molecular Formula | I.C13H20NO2 |
| SMILES | Cc(cccc1)c1C(OCC[N+](C)(C)C)=O.[I-] |
| InChI | InChI=1S/C13H20NO2.HI/c1-11-7-5-6-8-12(11)13(15)16-10-9-14(2,3)4;/h5-8H,9-10H2,1-4H3;1H/q+1;/p-1 |
| InChI Key | NVLXSBKBVKDYQG-UHFFFAOYSA-M |
| CanonicalSyTyLFy | 5ed92ddd67775092 |
| TotalMolweight | 349.207 |
| Molecular Weight | 222.307 |
| MonoisotopicMass | 222.149404 |
| CLogP | -1.3215 |
| CLogS | -1.259 |
| H Acceptors | 3 |
| TotalSurfaceArea | 183.45 |
| Relative PSA | 0.084056 |
| PolarSurfaceArea | 26.3 |
| Drug-likeness | -1.0202 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | quart. ammonium |
| Shape Index | 0.625 |
| Molecula Flexibility | 0.5361 |
| Molecular Complexity | 0.56985 |
| Fragments | 2 |
| Non HAtoms | 16 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 5 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| Amines | 1 |
| AlkylAmines | 1 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 | ChemrytIQ |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 | ChemrytIQ |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 | ChemrytIQ |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 | ChemrytIQ |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 | ChemrytIQ |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 | ChemrytIQ |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 | ChemrytIQ |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 | ChemrytIQ |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 | ChemrytIQ |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 | ChemrytIQ |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 | ChemrytIQ |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 | ChemrytIQ |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 | ChemrytIQ |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 | ChemrytIQ |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 | ChemrytIQ |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 | ChemrytIQ |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 | ChemrytIQ |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 | ChemrytIQ |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 | ChemrytIQ |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 | ChemrytIQ |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 | ChemrytIQ |