Chemical : PUBCHEM_54610586
Casrn : 21149-09-7 |
MolName : PUBCHEM_54610586 |
MolecularFormula : I.C43H90N2 |
Smiles : CCCCCCCCCCCCCCCCCC[N+]1(C)CC[N+](C)(CCCCCCCCCCCCCCCCCC)CCC1.[I-] |
InChI : InChI=1S/C43H90N2.HI/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-38-44(3)40-37-41-45(4,43-42-44)39-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h5-43H2,1-4H3;1H/q+2;/p-1 |
InChIK : PFCWOIHCFKHRKU-UHFFFAOYSA-M |
CanonicalSyTyLFy : 6c682f308f938095 |
TotalMolweight : 762.102 |
Molweight : 635.202 |
MonoisotopicMass : 634.710398 |
CLogP : 9.4368 |
CLogS : -8.356 |
H Acceptors : 2 |
TotalSurfaceArea : 597.44 |
Relative PSA : -0.025509 |
Druglikeness : -20.583 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.88889 |
Molecula Flexibility : 0.5142 |
Molecular Complexity : 0.63297 |
Fragments : 2 |
Non HAtoms : 45 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 34 |
Rings Closures : 1 |
Small Rings : 1 |
Sp3Atoms : 45 |
Symmetricatoms : 22 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |