Chemical : N,N'-[(2,5-Diphenylfuran-3,4-diyl)bis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide
Casrn : 19976-55-7 |
MolName : N,N'-[(2,5-Diphenylfuran-3,4-diyl)bis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide |
MolecularFormula : I.I.C32H44N2O5 |
Smiles : CC[N+](C)(CC)CCOC(c1c(-c2ccccc2)oc(-c2ccccc2)c1C(OCC[N+](C)(CC)CC)=O)=O.[I-].[I-] |
InChI : InChI=1S/C32H44N2O5.2HI/c1-7-33(5,8-2)21-23-37-31(35)27-28(32(36)38-24-22-34(6,9-3)10-4)30(26-19-15-12-16-20-26)39-29(27)25-17-13-11-14-18-25;;/h11-20H,7-10,21-24H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : OIRQXRDCQIHGOI-UHFFFAOYSA-L |
CanonicalSyTyLFy : 3f987b5c1ed392c2 |
TotalMolweight : 790.51 |
Molweight : 536.71 |
MonoisotopicMass : 536.325023 |
CLogP : -0.7301 |
CLogS : -4.628 |
H Acceptors : 7 |
TotalSurfaceArea : 433.37 |
Relative PSA : 0.10372 |
PolarSurfaceArea : 65.74 |
Druglikeness : -1.8463 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : high |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.41026 |
Molecula Flexibility : 0.55986 |
Molecular Complexity : 0.90677 |
Fragments : 3 |
Non HAtoms : 39 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 16 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 3 |
Aromatic Atoms : 17 |
Sp3Atoms : 18 |
Symmetricatoms : 23 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
2 Click to Load Molecule - N,N'-[(2,5-Diphenylfuran-3,4-diyl)bis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide
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