Chemical : (2-Ethenylphenyl)-N,N,N-trimethylmethanaminium acetate--1,2-diethenylbenzene (1/1/1)
Casrn : 68957-85-7 |
MolName : (2-Ethenylphenyl)-N,N,N-trimethylmethanaminium acetate--1,2-diethenylbenzene (1/1/1) |
MolecularFormula : C2H3O2.C12H18N.C10H10 |
Smiles : CC([O-])=O.C[N+](C)(C)Cc1c(C=C)cccc1.C=Cc1c(C=C)cccc1 |
InChI : InChI=1S/C12H18N.C10H10.C2H4O2/c1-5-11-8-6-7-9-12(11)10-13(2,3)4;1-3-9-7-5-6-8-10(9)4-2;1-2(3)4/h5-9H,1,10H2,2-4H3;3-8H,1-2H2;1H3,(H,3,4)/q+1;;/p-1 |
InChIK : LQETZJKDMZDWGF-UHFFFAOYSA-M |
CanonicalSyTyLFy : 8e9449d1ef3164a4 |
TotalMolweight : 365.515 |
Molweight : 176.282 |
MonoisotopicMass : 176.143924 |
CLogP : -0.9524 |
CLogS : -1.67 |
H Acceptors : 1 |
TotalSurfaceArea : 154.22 |
Relative PSA : -0.04941 |
Druglikeness : -5.3475 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.53846 |
Molecula Flexibility : 0.48357 |
Molecular Complexity : 0.61059 |
Fragments : 3 |
Non HAtoms : 13 |
NonCHAtoms : 1 |
Electronegative Atoms : 1 |
Rotatable Bond : 3 |
Rings Closures : 1 |
Small Rings : 1 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 5 |
Symmetricatoms : 2 |
Amines : 1 |
AlkylAmines : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100009-01-6 | none | none | none | C15H13N3O3 | 283.286 | -2.3895 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
2 Click to Load Molecule - (2-Ethenylphenyl)-N,N,N-trimethylmethanaminium acetate--1,2-diethenylbenzene (1/1/1)
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