Chemical : N~1~-(9,10-Dihydro-9,10-ethanoanthracen-11-yl)-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide
Casrn : 10047-96-8 |
MolName : N~1~-(9,10-Dihydro-9,10-ethanoanthracen-11-yl)-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide |
MolecularFormula : I.I.C23H32N2 |
Smiles : C[N+](C)(C)CC[N+](C)(C)C(CC1c2c3cccc2)C3c2c1cccc2.[I-].[I-] |
InChI : InChI=1S/C23H32N2.2HI/c1-24(2,3)14-15-25(4,5)22-16-21-17-10-6-8-12-19(17)23(22)20-13-9-7-11-18(20)21;;/h6-13,21-23H,14-16H2,1-5H3;2*1H/q+2;;/p-2/t21?,22-,23?;;/m0../s1 |
InChIK : NTXWEQJVWVHQGW-MIJUVHBBSA-L |
CanonicalSyTyLFy : 4fb2e15e77e3e2fa |
TotalMolweight : 590.321 |
Molweight : 336.521 |
MonoisotopicMass : 336.256548 |
CLogP : -3.7633 |
CLogS : -2.044 |
H Acceptors : 2 |
TotalSurfaceArea : 257.86 |
Relative PSA : -0.059102 |
Druglikeness : -0.99961 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.44 |
Molecula Flexibility : 0.45902 |
Molecular Complexity : 0.85267 |
Fragments : 3 |
Non HAtoms : 25 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 4 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 13 |
Symmetricatoms : 9 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
2 Click to Load Molecule - N~1~-(9,10-Dihydro-9,10-ethanoanthracen-11-yl)-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|