Chemical : 3-(Hydroxymethyl)-1-methylpyridin-1-ium iodide
Casrn : 6457-55-2 |
MolName : 3-(Hydroxymethyl)-1-methylpyridin-1-ium iodide |
MolecularFormula : I.C7H10NO |
Smiles : C[n+]1cccc(CO)c1.[I-] |
InChI : InChI=1S/C7H10NO.HI/c1-8-4-2-3-7(5-8)6-9;/h2-5,9H,6H2,1H3;1H/q+1;/p-1 |
InChIK : QFDHWRJKTOCGND-UHFFFAOYSA-M |
CanonicalSyTyLFy : c3450f6c631a40c0 |
TotalMolweight : 251.062 |
Molweight : 124.162 |
MonoisotopicMass : 124.076239 |
CLogP : -3.8622 |
CLogS : -0.368 |
H Acceptors : 2 |
H Donors : 1 |
TotalSurfaceArea : 102.93 |
Relative PSA : 0.15409 |
PolarSurfaceArea : 24.11 |
Druglikeness : -2.414 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.66667 |
Molecula Flexibility : 0.38126 |
Molecular Complexity : 0.72259 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |