Chemical : 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N-(3-{2-[diethyl(methyl)azaniumyl]ethoxy}-3-oxopropyl)-N-ethyl-N-methyl-3-oxopropan-1-aminium triiodide
Casrn : 17089-58-6 |
MolName : 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N-(3-{2-[diethyl(methyl)azaniumyl]ethoxy}-3-oxopropyl)-N-ethyl-N-methyl-3-oxopropan-1-aminium triiodide |
MolecularFormula : I.I.I.C23H50N3O4 |
Smiles : CC[N+](C)(CC)CCOC(CC[N+](C)(CC)CCC(OCC[N+](C)(CC)CC)=O)=O.[I-].[I-].[I-] |
InChI : InChI=1S/C23H50N3O4.3HI/c1-9-24(6,10-2)18-20-29-22(27)14-16-26(8,13-5)17-15-23(28)30-21-19-25(7,11-3)12-4;;;/h9-21H2,1-8H3;3*1H/q+3;;;/p-3 |
InChIK : QYSIQFOWUAUXCQ-UHFFFAOYSA-K |
CanonicalSyTyLFy : bc3bb056fbfdc5c1 |
TotalMolweight : 813.367 |
Molweight : 432.667 |
MonoisotopicMass : 432.380132 |
CLogP : -7.4933 |
CLogS : 0.296 |
H Acceptors : 7 |
TotalSurfaceArea : 363.6 |
Relative PSA : 0.063861 |
PolarSurfaceArea : 52.6 |
Druglikeness : -4.2829 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.63333 |
Molecula Flexibility : 0.7673 |
Molecular Complexity : 0.60487 |
Fragments : 4 |
Non HAtoms : 30 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 19 |
Sp3Atoms : 26 |
Symmetricatoms : 15 |
Amines : 3 |
AlkylAmines : 3 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
2 Click to Load Molecule - 3-{2-[Diethyl(methyl)azaniumyl]ethoxy}-N-(3-{2-[diethyl(methyl)azaniumyl]ethoxy}-3-oxopropyl)-N-ethyl-N-methyl-3-oxopropan-1-aminium triiodide
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