Chemical : Benzo[f]quinolinium, 1-ethyl-3-(4-methoxyphenyl)-4-methyl-, iodide
Casrn : 61430-48-6 |
MolName : Benzo[f]quinolinium, 1-ethyl-3-(4-methoxyphenyl)-4-methyl-, iodide |
MolecularFormula : I.C23H22NO |
Smiles : CCc1cc(-c(cc2)ccc2OC)[n+](C)c2ccc(cccc3)c3c12.[I-] |
InChI : InChI=1S/C23H22NO.HI/c1-4-16-15-22(18-9-12-19(25-3)13-10-18)24(2)21-14-11-17-7-5-6-8-20(17)23(16)21;/h5-15H,4H2,1-3H3;1H/q+1;/p-1 |
InChIK : LXJFTVZVJBBLTR-UHFFFAOYSA-M |
CanonicalSyTyLFy : 80ab02a6039b8914 |
TotalMolweight : 455.334 |
Molweight : 328.434 |
MonoisotopicMass : 328.170139 |
CLogP : 1.6861 |
CLogS : -5.89 |
H Acceptors : 2 |
TotalSurfaceArea : 260.06 |
Relative PSA : 0.049066 |
PolarSurfaceArea : 13.11 |
Druglikeness : -2.3525 |
Mutagenic : low |
Tumorigenic : low |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56 |
Molecula Flexibility : 0.26849 |
Molecular Complexity : 0.88017 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 3 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 20 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Aromatic Nitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
2 Click to Load Molecule - Benzo[f]quinolinium, 1-ethyl-3-(4-methoxyphenyl)-4-methyl-, iodide
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