Chemical : 1-Ethyl-4-[7-(1-ethylquinolin-4(1H)-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
Casrn : 19764-90-0 |
MolName : 1-Ethyl-4-[7-(1-ethylquinolin-4(1H)-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide |
MolecularFormula : I.C29H29N2 |
Smiles : CCN(C=C1)c(cccc2)c2/C1=C/C=CC=CC=Cc1cc[n+](CC)c2ccccc12.[I-] |
InChI : InChI=1S/C29H29N2.HI/c1-3-30-22-20-24(26-16-10-12-18-28(26)30)14-8-6-5-7-9-15-25-21-23-31(4-2)29-19-13-11-17-27(25)29;/h5-23H,3-4H2,1-2H3;1H/q+1;/p-1 |
InChIK : LUQKIGFQQBCZCS-UHFFFAOYSA-M |
CanonicalSyTyLFy : f93b01058c6b34ae |
TotalMolweight : 532.463 |
Molweight : 405.563 |
MonoisotopicMass : 405.233073 |
CLogP : 2.2892 |
CLogS : -5.467 |
H Acceptors : 2 |
TotalSurfaceArea : 344.47 |
Relative PSA : 0.018318 |
PolarSurfaceArea : 7.12 |
Druglikeness : 1.7063 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.6129 |
Molecula Flexibility : 0.15513 |
Molecular Complexity : 0.85157 |
Fragments : 2 |
Non HAtoms : 31 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 5 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
2 Click to Load Molecule - 1-Ethyl-4-[7-(1-ethylquinolin-4(1H)-ylidene)hepta-1,3,5-trien-1-yl]quinolin-1-ium iodide
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