Chemical : 4-(Hydroxymethyl)-1,1-dimethyl-1,2,3,6-tetrahydropyridin-1-ium iodide
Casrn : 110274-70-9 |
MolName : 4-(Hydroxymethyl)-1,1-dimethyl-1,2,3,6-tetrahydropyridin-1-ium iodide |
MolecularFormula : I.C8H16NO |
Smiles : C[N+]1(C)CC=C(CO)CC1.[I-] |
InChI : InChI=1S/C8H16NO.HI/c1-9(2)5-3-8(7-10)4-6-9;/h3,10H,4-7H2,1-2H3;1H/q+1;/p-1 |
InChIK : ZIXYQFYIMULIAC-UHFFFAOYSA-M |
CanonicalSyTyLFy : 2833bcb9e4a5913 |
TotalMolweight : 269.121 |
Molweight : 142.221 |
MonoisotopicMass : 142.123189 |
CLogP : -2.8652 |
CLogS : 0.113 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 116.5 |
Relative PSA : 0.047039 |
PolarSurfaceArea : 20.23 |
Druglikeness : -3.6044 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.7 |
Molecula Flexibility : 0.38816 |
Molecular Complexity : 0.59915 |
Fragments : 2 |
Non HAtoms : 10 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 8 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
2 Click to Load Molecule - 4-(Hydroxymethyl)-1,1-dimethyl-1,2,3,6-tetrahydropyridin-1-ium iodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|