Chemical : N,N,N-Trimethyl-2-{[(9Z)-octadec-9-enoyl]amino}ethan-1-aminium iodide
Casrn : 32781-04-7 |
MolName : N,N,N-Trimethyl-2-{[(9Z)-octadec-9-enoyl]amino}ethan-1-aminium iodide |
MolecularFormula : I.C23H47N2O |
Smiles : CCCCCCCC/C=C\CCCCCCCC(NCC[N+](C)(C)C)=O.[I-] |
InChI : InChI=1S/C23H46N2O.HI/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(26)24-21-22-25(2,3)4;/h12-13H,5-11,14-22H2,1-4H3;1H |
InChIK : NOAYHWPNEOXJPK-UHFFFAOYSA-N |
CanonicalSyTyLFy : bd0e63bb47653a8 |
TotalMolweight : 494.539 |
Molweight : 367.639 |
MonoisotopicMass : 367.368838 |
CLogP : 3.4348 |
CLogS : -3.701 |
H Acceptors : 3 |
H Donors : 1 |
TotalSurfaceArea : 344.29 |
Relative PSA : 0.049028 |
PolarSurfaceArea : 29.1 |
Druglikeness : -23.812 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.88462 |
Molecula Flexibility : 0.61547 |
Molecular Complexity : 0.45984 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 18 |
Sp3Atoms : 21 |
Symmetricatoms : 2 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
2 Click to Load Molecule - N,N,N-Trimethyl-2-{[(9Z)-octadec-9-enoyl]amino}ethan-1-aminium iodide
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