Chemical : 1,1-Dimethylazepan-1-ium iodide
Casrn : 20422-15-5 |
MolName : 1,1-Dimethylazepan-1-ium iodide |
MolecularFormula : I.C8H18N |
Smiles : C[N+]1(C)CCCCCC1.[I-] |
InChI : InChI=1S/C8H18N.HI/c1-9(2)7-5-3-4-6-8-9;/h3-8H2,1-2H3;1H/q+1;/p-1 |
InChIK : NKLYBWNVAWUKMJ-UHFFFAOYSA-M |
CanonicalSyTyLFy : 7407861405a374f |
TotalMolweight : 255.138 |
Molweight : 128.238 |
MonoisotopicMass : 128.143924 |
CLogP : -1.7613 |
CLogS : -0.768 |
H Acceptors : 1 |
TotalSurfaceArea : 112.96 |
Relative PSA : -0.067458 |
Druglikeness : -7.3008 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.55556 |
Molecula Flexibility : 0.24287 |
Molecular Complexity : 0.57565 |
Fragments : 2 |
Non HAtoms : 9 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 9 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |