Chemical : 2,5-Anhydro-1,4,6-trideoxy-6-(trimethylazaniumyl)hex-3-ulose iodide
Casrn : 7524-73-4 |
MolName : 2,5-Anhydro-1,4,6-trideoxy-6-(trimethylazaniumyl)hex-3-ulose iodide |
MolecularFormula : I.C9H18NO2 |
Smiles : C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-] |
InChI : InChI=1S/C9H18NO2.HI/c1-7-9(11)5-8(12-7)6-10(2,3)4;/h7-8H,5-6H2,1-4H3;1H/q+1;/p-1/t7-,8+;/m1./s1 |
InChIK : NKTABTULGYDLJD-WLYNEOFISA-M |
CanonicalSyTyLFy : c2ec4bd53797f403 |
TotalMolweight : 299.147 |
Molweight : 172.247 |
MonoisotopicMass : 172.133754 |
CLogP : -3.1573 |
CLogS : -0.257 |
H Acceptors : 3 |
TotalSurfaceArea : 135.19 |
Relative PSA : 0.11406 |
PolarSurfaceArea : 26.3 |
Druglikeness : -0.043492 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.58333 |
Molecula Flexibility : 0.37777 |
Molecular Complexity : 0.61893 |
Fragments : 2 |
Non HAtoms : 12 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 10 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
2 Click to Load Molecule - 2,5-Anhydro-1,4,6-trideoxy-6-(trimethylazaniumyl)hex-3-ulose iodide
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