Chemical : Ethanaminium, N,N-diethyl-N-methyl-, iodide (1:1)
Casrn : 994-29-6 |
MolName : Ethanaminium, N,N-diethyl-N-methyl-, iodide (1:1) |
MolecularFormula : I.C7H18N |
Smiles : CC[N+](C)(CC)CC.[I-] |
InChI : InChI=1S/C7H18N.HI/c1-5-8(4,6-2)7-3;/h5-7H2,1-4H3;1H/q+1;/p-1 |
InChIK : NDPWCNORTYFYDW-UHFFFAOYSA-M |
CanonicalSyTyLFy : 3ce75aa8b2b1e224 |
TotalMolweight : 243.127 |
Molweight : 116.227 |
MonoisotopicMass : 116.143924 |
CLogP : -1.8545 |
CLogS : -0.442 |
H Acceptors : 1 |
TotalSurfaceArea : 109.7 |
Relative PSA : -0.069462 |
Druglikeness : -7.9042 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.625 |
Molecula Flexibility : 0.84438 |
Molecular Complexity : 0.53648 |
Fragments : 2 |
Non HAtoms : 8 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 3 |
Sp3Atoms : 8 |
Symmetricatoms : 4 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |