Chemical : N-Ethyl-N-methyl-N-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}propan-1-aminium diiodide
Casrn : 63981-99-7 |
MolName : N-Ethyl-N-methyl-N-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}propan-1-aminium diiodide |
MolecularFormula : I.I.C13H32N2O |
Smiles : CCC[N+](C)(CC)CCOCC[N+](C)(C)C.[I-].[I-] |
InChI : InChI=1S/C13H32N2O.2HI/c1-7-9-15(6,8-2)11-13-16-12-10-14(3,4)5;;/h7-13H2,1-6H3;2*1H/q+2;;/p-2/t15-;;/m0../s1 |
InChIK : OHDRNJZYQXBZGG-CKUXDGONSA-L |
CanonicalSyTyLFy : 9f1856b352e42c68 |
TotalMolweight : 486.21 |
Molweight : 232.41 |
MonoisotopicMass : 232.251463 |
CLogP : -5.1369 |
CLogS : 0.509 |
H Acceptors : 3 |
TotalSurfaceArea : 205.14 |
Relative PSA : -0.025544 |
PolarSurfaceArea : 9.23 |
Druglikeness : -3.7231 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.6875 |
Molecula Flexibility : 0.82717 |
Molecular Complexity : 0.36642 |
Fragments : 3 |
Non HAtoms : 16 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 1 |
Rotatable Bond : 9 |
Sp3Atoms : 16 |
Symmetricatoms : 2 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
2 Click to Load Molecule - N-Ethyl-N-methyl-N-{2-[2-(trimethylazaniumyl)ethoxy]ethyl}propan-1-aminium diiodide
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