Chemical : 3-Cyano-N,N-dimethyl-N-propylpropan-1-aminium iodide
Casrn : 93507-59-6 |
MolName : 3-Cyano-N,N-dimethyl-N-propylpropan-1-aminium iodide |
MolecularFormula : I.C9H19N2 |
Smiles : CCC[N+](C)(C)CCCC#N.[I-] |
InChI : InChI=1S/C9H19N2.HI/c1-4-8-11(2,3)9-6-5-7-10;/h4-6,8-9H2,1-3H3;1H/q+1;/p-1 |
InChIK : DUWABDNNFWHVOS-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1791c51988009cc1 |
TotalMolweight : 282.164 |
Molweight : 155.264 |
MonoisotopicMass : 155.154823 |
CLogP : -1.652 |
CLogS : -1.1 |
H Acceptors : 2 |
TotalSurfaceArea : 146.67 |
Relative PSA : 0.040499 |
PolarSurfaceArea : 23.79 |
Druglikeness : -12.712 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.81818 |
Molecula Flexibility : 0.62503 |
Molecular Complexity : 0.46052 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 5 |
Sp3Atoms : 9 |
Symmetricatoms : 1 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |