Chemical : 3,3'-[1,4-Phenylenebis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide
Casrn : 16051-52-8 |
MolName : 3,3'-[1,4-Phenylenebis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide |
MolecularFormula : I.I.C20H34N2O4 |
Smiles : C[N+](C)(C)CCCOC(c(cc1)ccc1C(OCCC[N+](C)(C)C)=O)=O.[I-].[I-] |
InChI : InChI=1S/C20H34N2O4.2HI/c1-21(2,3)13-7-15-25-19(23)17-9-11-18(12-10-17)20(24)26-16-8-14-22(4,5)6;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : JSJYAKUHKPGKHQ-UHFFFAOYSA-L |
CanonicalSyTyLFy : b5abbe07808a1f0b |
TotalMolweight : 620.3 |
Molweight : 366.5 |
MonoisotopicMass : 366.251858 |
CLogP : -4.0816 |
CLogS : -0.754 |
H Acceptors : 6 |
TotalSurfaceArea : 296.64 |
Relative PSA : 0.10396 |
PolarSurfaceArea : 52.6 |
Druglikeness : -1.6382 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : quart. ammonium |
Shape Index : 0.69231 |
Molecula Flexibility : 0.54711 |
Molecular Complexity : 0.63799 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
Rotatable Bond : 12 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 16 |
Symmetricatoms : 16 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
2 Click to Load Molecule - 3,3'-[1,4-Phenylenebis(carbonyloxy)]bis(N,N,N-trimethylpropan-1-aminium) diiodide
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