Chemical : 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentadecylcyclohexa-2,5-dien-1-iminium iodide
Casrn : 135288-72-1 |
MolName : 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentadecylcyclohexa-2,5-dien-1-iminium iodide |
MolecularFormula : I.C44H75N2 |
Smiles : CCCCCCCCCCCCCCC[N+](CCCCCCCCCCCCCCC)=C(C=C1)C=CC1=CC=C1C=CN(C)C=C1.[I-] |
InChI : InChI=1S/C44H75N2.HI/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-38-46(39-29-27-25-23-21-19-17-15-13-11-9-7-5-2)44-34-32-42(33-35-44)30-31-43-36-40-45(3)41-37-43;/h30-37,40-41H,4-29,38-39H2,1-3H3;1H/q+1;/p-1 |
InChIK : YYQQHLLFALUWOM-UHFFFAOYSA-M |
CanonicalSyTyLFy : d249fc2977b7dfbe |
TotalMolweight : 758.993 |
Molweight : 632.093 |
MonoisotopicMass : 631.593023 |
CLogP : 11.984 |
CLogS : -8.981 |
H Acceptors : 2 |
TotalSurfaceArea : 587.29 |
Relative PSA : -0.0028095 |
PolarSurfaceArea : 6.25 |
Druglikeness : -21.243 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.67391 |
Molecula Flexibility : 0.4985 |
Molecular Complexity : 0.70595 |
Fragments : 2 |
Non HAtoms : 46 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 29 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 31 |
Symmetricatoms : 19 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
2 Click to Load Molecule - 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentadecylcyclohexa-2,5-dien-1-iminium iodide
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