Chemical : 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentylcyclohexa-2,5-dien-1-iminium iodide
Casrn : 68107-19-7 |
MolName : 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentylcyclohexa-2,5-dien-1-iminium iodide |
MolecularFormula : I.C24H35N2 |
Smiles : CCCCC[N+](CCCCC)=C(C=C1)C=CC1=CC=C1C=CN(C)C=C1.[I-] |
InChI : InChI=1S/C24H35N2.HI/c1-4-6-8-18-26(19-9-7-5-2)24-14-12-22(13-15-24)10-11-23-16-20-25(3)21-17-23;/h10-17,20-21H,4-9,18-19H2,1-3H3;1H/q+1;/p-1 |
InChIK : GBPBPEPUZCTZLS-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6fc22d5753bd2cf5 |
TotalMolweight : 478.456 |
Molweight : 351.556 |
MonoisotopicMass : 351.280023 |
CLogP : 2.8963 |
CLogS : -3.581 |
H Acceptors : 2 |
TotalSurfaceArea : 312.09 |
Relative PSA : -0.0052869 |
PolarSurfaceArea : 6.25 |
Druglikeness : -8.8129 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : tert. immonium |
Shape Index : 0.65385 |
Molecula Flexibility : 0.4241 |
Molecular Complexity : 0.68393 |
Fragments : 2 |
Non HAtoms : 26 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 11 |
Symmetricatoms : 9 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
2 Click to Load Molecule - 4-[2-(1-Methylpyridin-4(1H)-ylidene)ethylidene]-N,N-dipentylcyclohexa-2,5-dien-1-iminium iodide
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