Chemical : 4,4'-(Propane-1,3-diyl)bis[1-(propan-2-yl)pyridin-1-ium] diiodide
Casrn : 143230-56-2 |
MolName : 4,4'-(Propane-1,3-diyl)bis[1-(propan-2-yl)pyridin-1-ium] diiodide |
MolecularFormula : I.I.C19H28N2 |
Smiles : CC(C)[n+]1ccc(CCCc2cc[n+](C(C)C)cc2)cc1.[I-].[I-] |
InChI : InChI=1S/C19H28N2.2HI/c1-16(2)20-12-8-18(9-13-20)6-5-7-19-10-14-21(15-11-19)17(3)4;;/h8-17H,5-7H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : TXGCMEIPFHJNIP-UHFFFAOYSA-L |
CanonicalSyTyLFy : 84c8ea13c81e0f7b |
TotalMolweight : 538.245 |
Molweight : 284.445 |
MonoisotopicMass : 284.225248 |
CLogP : -4.0468 |
CLogS : -1.1 |
H Acceptors : 2 |
TotalSurfaceArea : 242.94 |
Relative PSA : 0.022722 |
PolarSurfaceArea : 7.76 |
Druglikeness : -5.4533 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.71429 |
Molecula Flexibility : 0.59701 |
Molecular Complexity : 0.61292 |
Fragments : 3 |
Non HAtoms : 21 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 9 |
Symmetricatoms : 13 |
Aromatic Nitrogens : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
2 Click to Load Molecule - 4,4'-(Propane-1,3-diyl)bis[1-(propan-2-yl)pyridin-1-ium] diiodide
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