4-[2-(4-Acetamidophenyl)ethenyl]-1-methylquinolin-1-ium methyl sulfate
Formula:CH3O4S.C20H19N2O
CAS:100023-32-3
| Property | Value |
| Casrn | 100023-32-3 |
| MolName | 4-[2-(4-Acetamidophenyl)ethenyl]-1-methylquinolin-1-ium methyl sulfate |
| MolecularFormula | CH3O4S.C20H19N2O |
| Smiles | CC(Nc1ccc(C=Cc2cc[n+](C)c3ccccc23)cc1)=O.COS([O-])(=O)=O |
| InChI | InChI=1S/C20H18N2O.CH4O4S/c1-15(23)21-18-11-8-16(9-12-18)7-10-17-13-14-22(2)20-6-4-3-5-19(17)20;1-5-6(2,3)4/h3-14H,1-2H3;1H3,(H,2,3,4) |
| InChIK | DWIXBKNYEWUHAI-UHFFFAOYSA-N |
| CanonicalSyTyLFy | a658a86bdc3ed0b |
| TotalMolweight | 414.481 |
| Molweight | 303.384 |
| MonoisotopicMass | 303.149738 |
| CLogP | -0.0373 |
| CLogS | -4.463 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 245.15 |
| Relative PSA | 0.1112 |
| PolarSurfaceArea | 32.98 |
| Druglikeness | 0.7545 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6087 |
| Molecula Flexibility | 0.33047 |
| Molecular Complexity | 0.76657 |
| Fragments | 2 |
| Non HAtoms | 23 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Amides | 1 |
| Aromatic Nitrogens | 1 |
| StereoCon |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
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