Chemical : 1,1'-Dibutyl-4,4'-bipyridin-1-ium diiodide
Casrn : 2074-51-3 |
MolName : 1,1'-Dibutyl-4,4'-bipyridin-1-ium diiodide |
MolecularFormula : I.I.C18H26N2 |
Smiles : CCCC[n+](cc1)ccc1-c1cc[n+](CCCC)cc1.[I-].[I-] |
InChI : InChI=1S/C18H26N2.2HI/c1-3-5-11-19-13-7-17(8-14-19)18-9-15-20(16-10-18)12-6-4-2;;/h7-10,13-16H,3-6,11-12H2,1-2H3;2*1H/q+2;;/p-2 |
InChIK : PMIXVOYDYBMOFR-UHFFFAOYSA-L |
CanonicalSyTyLFy : d8fedb755e2b37ef |
TotalMolweight : 524.218 |
Molweight : 270.418 |
MonoisotopicMass : 270.209598 |
CLogP : -4.2006 |
CLogS : -2.528 |
H Acceptors : 2 |
TotalSurfaceArea : 234.7 |
Relative PSA : 0.023519 |
PolarSurfaceArea : 7.76 |
Druglikeness : -4.9863 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.8 |
Molecula Flexibility : 0.51997 |
Molecular Complexity : 0.65055 |
Fragments : 3 |
Non HAtoms : 20 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 7 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 8 |
Symmetricatoms : 12 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |