Chemical : (2-Acetamido-1,3-diethoxy-1,3-dioxopropan-2-yl)-N,N,N-trimethylmethanaminium iodide
Casrn : 7689-61-4 |
MolName : (2-Acetamido-1,3-diethoxy-1,3-dioxopropan-2-yl)-N,N,N-trimethylmethanaminium iodide |
MolecularFormula : I.C13H25N2O5 |
Smiles : CCOC(C(C[N+](C)(C)C)(C(OCC)=O)NC(C)=O)=O.[I-] |
InChI : InChI=1S/C13H24N2O5.HI/c1-7-19-11(17)13(14-10(3)16,9-15(4,5)6)12(18)20-8-2;/h7-9H2,1-6H3;1H |
InChIK : VKFCSEOFIDZTDJ-UHFFFAOYSA-N |
CanonicalSyTyLFy : ab0f0c3cb961227 |
TotalMolweight : 416.251 |
Molweight : 289.351 |
MonoisotopicMass : 289.176348 |
CLogP : -3.7277 |
CLogS : 0.098 |
H Acceptors : 7 |
H Donors : 1 |
TotalSurfaceArea : 229.34 |
Relative PSA : 0.27453 |
PolarSurfaceArea : 81.7 |
Druglikeness : -19.645 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45 |
Molecula Flexibility : 0.76932 |
Molecular Complexity : 0.76723 |
Fragments : 2 |
Non HAtoms : 20 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 9 |
Sp3Atoms : 13 |
Symmetricatoms : 7 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
2 Click to Load Molecule - (2-Acetamido-1,3-diethoxy-1,3-dioxopropan-2-yl)-N,N,N-trimethylmethanaminium iodide
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