Chemical : 4-Cyano-1-propylpyridin-1-ium iodide
Casrn : 1622-99-7 |
MolName : 4-Cyano-1-propylpyridin-1-ium iodide |
MolecularFormula : I.C9H11N2 |
Smiles : CCC[n+](cc1)ccc1C#N.[I-] |
InChI : InChI=1S/C9H11N2.HI/c1-2-5-11-6-3-9(8-10)4-7-11;/h3-4,6-7H,2,5H2,1H3;1H/q+1;/p-1 |
InChIK : UXZPGYAZIJUVNS-UHFFFAOYSA-M |
CanonicalSyTyLFy : 1cfdcaa0fbccf891 |
TotalMolweight : 274.1 |
Molweight : 147.2 |
MonoisotopicMass : 147.092223 |
CLogP : -2.7189 |
CLogS : -1.532 |
H Acceptors : 2 |
TotalSurfaceArea : 132.05 |
Relative PSA : 0.12359 |
PolarSurfaceArea : 27.67 |
Druglikeness : -6.9132 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.81818 |
Molecula Flexibility : 0.38413 |
Molecular Complexity : 0.6089 |
Fragments : 2 |
Non HAtoms : 11 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 2 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 3 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |