Chemical : 2-[(2-{Dimethyl[3-(triethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide
Casrn : 113611-75-9 |
MolName : 2-[(2-{Dimethyl[3-(triethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide |
MolecularFormula : I.I.C24H40N2O2Si |
Smiles : CC[Si](CC)(CC)CCC[N+](C)(C)CCOC(c1[n+](C)c2ccccc2cc1)=O.[I-].[I-] |
InChI : InChI=1S/C24H40N2O2Si.2HI/c1-7-29(8-2,9-3)20-12-17-26(5,6)18-19-28-24(27)23-16-15-21-13-10-11-14-22(21)25(23)4;;/h10-11,13-16H,7-9,12,17-20H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : GGOMGPOSBJSXFF-UHFFFAOYSA-L |
CanonicalSyTyLFy : 8b0b625402cba1eb |
TotalMolweight : 670.48 |
Molweight : 416.68 |
MonoisotopicMass : 416.285905 |
CLogP : -1.5423 |
CLogS : -11.348 |
H Acceptors : 4 |
TotalSurfaceArea : 335.93 |
Relative PSA : 0.054118 |
PolarSurfaceArea : 30.18 |
Druglikeness : -36.924 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : high |
Nasty Functions : quart. ammonium |
Shape Index : 0.58621 |
Molecula Flexibility : 0.6224 |
Molecular Complexity : 0.75761 |
Fragments : 3 |
Non HAtoms : 29 |
NonCHAtoms : 5 |
Electronegative Atoms : 4 |
Rotatable Bond : 12 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 10 |
Sp3Atoms : 16 |
Symmetricatoms : 5 |
Amines : 1 |
AlkylAmines : 1 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - 2-[(2-{Dimethyl[3-(triethylsilyl)propyl]azaniumyl}ethoxy)carbonyl]-1-methylquinolin-1-ium diiodide
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