Chemical : 2-Ethoxy-N,N,N-trimethyl-2-oxoethan-1-aminium iodide
Casrn : 22041-27-6 |
MolName : 2-Ethoxy-N,N,N-trimethyl-2-oxoethan-1-aminium iodide |
MolecularFormula : I.C7H16NO2 |
Smiles : CCOC(C[N+](C)(C)C)=O.[I-] |
InChI : InChI=1S/C7H16NO2.HI/c1-5-10-7(9)6-8(2,3)4;/h5-6H2,1-4H3;1H/q+1;/p-1 |
InChIK : XMLJBIOEAYURQY-UHFFFAOYSA-M |
CanonicalSyTyLFy : a5cb07070f810dd9 |
TotalMolweight : 273.109 |
Molweight : 146.209 |
MonoisotopicMass : 146.118104 |
CLogP : -3.1092 |
CLogS : 0.255 |
H Acceptors : 3 |
TotalSurfaceArea : 123.69 |
Relative PSA : 0.12467 |
PolarSurfaceArea : 26.3 |
Druglikeness : -7.182 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.7 |
Molecula Flexibility : 0.49747 |
Molecular Complexity : 0.54931 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 4 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |