Chemical : 1-(2,2-Diphenylethenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
Casrn : 22796-30-1 |
MolName : 1-(2,2-Diphenylethenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide |
MolecularFormula : I.C26H26NO2 |
Smiles : C[N+](CCc1c2)=C(C=C(c3ccccc3)c3ccccc3)c1cc(OC)c2OC.[I-] |
InChI : InChI=1S/C26H26NO2.HI/c1-27-15-14-21-16-25(28-2)26(29-3)18-23(21)24(27)17-22(19-10-6-4-7-11-19)20-12-8-5-9-13-20;/h4-13,16-18H,14-15H2,1-3H3;1H/q+1;/p-1 |
InChIK : YPWXBPDWAWSHJX-UHFFFAOYSA-M |
CanonicalSyTyLFy : bcb2fc5087db3fd7 |
TotalMolweight : 511.397 |
Molweight : 384.497 |
MonoisotopicMass : 384.196354 |
CLogP : 3.8831 |
CLogS : -4.886 |
H Acceptors : 3 |
TotalSurfaceArea : 301.3 |
Relative PSA : 0.04912 |
PolarSurfaceArea : 21.47 |
Druglikeness : -1.09 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.44828 |
Molecula Flexibility : 0.37186 |
Molecular Complexity : 0.88433 |
Fragments : 2 |
Non HAtoms : 29 |
NonCHAtoms : 3 |
Electronegative Atoms : 3 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 7 |
Symmetricatoms : 8 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
2 Click to Load Molecule - 1-(2,2-Diphenylethenyl)-6,7-dimethoxy-2-methyl-3,4-dihydroisoquinolin-2-ium iodide
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