Chemical : 1,1'-Dioctadecyl-4,4'-bipyridin-1-ium diiodide
Casrn : 102932-16-1 |
MolName : 1,1'-Dioctadecyl-4,4'-bipyridin-1-ium diiodide |
MolecularFormula : I.I.C46H82N2 |
Smiles : CCCCCCCCCCCCCCCCCC[n+](cc1)ccc1-c1cc[n+](CCCCCCCCCCCCCCCCCC)cc1.[I-].[I-] |
InChI : InChI=1S/C46H82N2.2HI/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-47-41-35-45(36-42-47)46-37-43-48(44-38-46)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h35-38,41-44H,3-34,39-40H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : NTRQMJNUGPLDJS-UHFFFAOYSA-L |
CanonicalSyTyLFy : 115105d9f77f8ff8 |
TotalMolweight : 916.971 |
Molweight : 663.171 |
MonoisotopicMass : 662.647798 |
CLogP : 8.5226 |
CLogS : -10.088 |
H Acceptors : 2 |
TotalSurfaceArea : 619.98 |
Relative PSA : 0.0089035 |
PolarSurfaceArea : 7.76 |
Druglikeness : -20.686 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.91667 |
Molecula Flexibility : 0.54022 |
Molecular Complexity : 0.69426 |
Fragments : 3 |
Non HAtoms : 48 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 35 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 36 |
Symmetricatoms : 26 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |