Chemical : N,N'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N-ethyl-N-methylethan-1-aminium) diiodide
Casrn : 15621-20-2 |
MolName : N,N'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N-ethyl-N-methylethan-1-aminium) diiodide |
MolecularFormula : I.I.C20H42N2O4 |
Smiles : CC[N+](C)(CC)CC1OC(CCC2OC(C[N+](C)(CC)CC)CO2)OC1.[I-].[I-] |
InChI : InChI=1S/C20H42N2O4.2HI/c1-7-21(5,8-2)13-17-15-23-19(25-17)11-12-20-24-16-18(26-20)14-22(6,9-3)10-4;;/h17-20H,7-16H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : YPVGGBIHEGQPTR-UHFFFAOYSA-L |
CanonicalSyTyLFy : 14b6181434d36534 |
TotalMolweight : 628.363 |
Molweight : 374.563 |
MonoisotopicMass : 374.314458 |
CLogP : -4.6658 |
CLogS : -0.614 |
H Acceptors : 6 |
TotalSurfaceArea : 299.42 |
Relative PSA : 0.082693 |
PolarSurfaceArea : 36.92 |
Druglikeness : -3.4093 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.61538 |
Molecula Flexibility : 0.66364 |
Molecular Complexity : 0.67785 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 11 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 26 |
Symmetricatoms : 15 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
2 Click to Load Molecule - N,N'-{Ethane-1,2-diylbis[(1,3-dioxolane-2,4-diyl)methylene]}bis(N-ethyl-N-methylethan-1-aminium) diiodide
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