Chemical : (2-Hydroxyethyl)dimethyl(3-((1-oxooctadecyl)amino)propyl)ammonium methyl sulphate
Casrn : 61792-35-6 |
MolName : (2-Hydroxyethyl)dimethyl(3-((1-oxooctadecyl)amino)propyl)ammonium methyl sulphate |
MolecularFormula : CH3O4S.C25H53N2O2 |
Smiles : CCCCCCCCCCCCCCCCCC(NCCC[N+](C)(C)CCO)=O.COS([O-])(=O)=O |
InChI : InChI=1S/C25H52N2O2.CH4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25(29)26-21-19-22-27(2,3)23-24-28;1-5-6(2,3)4/h28H,4-24H2,1-3H3;1H3,(H,2,3,4) |
InChIK : JOQAQKBSXCRNFW-UHFFFAOYSA-N |
CanonicalSyTyLFy : 315bf0382c4de400 |
TotalMolweight : 524.805 |
Molweight : 413.708 |
MonoisotopicMass : 413.410703 |
CLogP : 3.621 |
CLogS : -3.992 |
H Acceptors : 4 |
H Donors : 2 |
TotalSurfaceArea : 380.68 |
Relative PSA : 0.078754 |
PolarSurfaceArea : 49.33 |
Druglikeness : -18.877 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.89655 |
Molecula Flexibility : 0.56881 |
Molecular Complexity : 0.49511 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 4 |
Electronegative Atoms : 4 |
Rotatable Bond : 22 |
Sp3Atoms : 26 |
Symmetricatoms : 1 |
Amides : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
2 Click to Load Molecule - (2-Hydroxyethyl)dimethyl(3-((1-oxooctadecyl)amino)propyl)ammonium methyl sulphate
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