Chemical : N~1~-[(9,10-Dihydro-9,10-ethanoanthracen-11-yl)methyl]-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide
Casrn : 10058-61-4 |
MolName : N~1~-[(9,10-Dihydro-9,10-ethanoanthracen-11-yl)methyl]-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide |
MolecularFormula : I.I.C24H34N2 |
Smiles : C[N+](C)(C)CC[N+](C)(C)CC(CC1c2c3cccc2)C3c2c1cccc2.[I-].[I-] |
InChI : InChI=1S/C24H34N2.2HI/c1-25(2,3)14-15-26(4,5)17-18-16-23-19-10-6-8-12-21(19)24(18)22-13-9-7-11-20(22)23;;/h6-13,18,23-24H,14-17H2,1-5H3;2*1H/q+2;;/p-2/t18-,23?,24?;;/m1../s1 |
InChIK : QVTORBFZQPALAU-IXDHNCPYSA-L |
CanonicalSyTyLFy : ec9957b0947fa99b |
TotalMolweight : 604.348 |
Molweight : 350.548 |
MonoisotopicMass : 350.272198 |
CLogP : -3.5686 |
CLogS : -2.096 |
H Acceptors : 2 |
TotalSurfaceArea : 271.62 |
Relative PSA : -0.056108 |
Druglikeness : -0.99961 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.46154 |
Molecula Flexibility : 0.50037 |
Molecular Complexity : 0.8486 |
Fragments : 3 |
Non HAtoms : 26 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 1 |
Rotatable Bond : 5 |
Rings Closures : 4 |
Small Rings : 5 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 9 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-70-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - N~1~-[(9,10-Dihydro-9,10-ethanoanthracen-11-yl)methyl]-N~1~,N~1~,N~2~,N~2~,N~2~-pentamethylethane-1,2-bis(aminium) diiodide
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