Chemical : 17,17'-(But-2-yne-1,4-diyl)bis(3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol) diiodide
Casrn : 106385-86-8 |
MolName : 17,17'-(But-2-yne-1,4-diyl)bis(3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol) diiodide |
MolecularFormula : I.I.C40H46N2O6 |
Smiles : C[N+](CC#CC[N+](C)(CCC12c3c(C4)ccc(OC)c3OC22)C4C1C=CC2O)(CCC12c3c(C4)ccc(OC)c3OC22)C4C1C=CC2O.[I-].[I-] |
InChI : InChI=1S/C40H46N2O6.2HI/c1-41(19-15-39-25-9-11-29(43)37(39)47-35-31(45-3)13-7-23(33(35)39)21-27(25)41)17-5-6-18-42(2)20-16-40-26-10-12-30(44)38(40)48-36-32(46-4)14-8-24(34(36)40)22-28(26)42;;/h7-14,25-30,37-38,43-44H,15-22H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : ARTIESCUZMXOOT-UHFFFAOYSA-L |
CanonicalSyTyLFy : d41412a621c7fd1e |
TotalMolweight : 904.613 |
Molweight : 650.813 |
MonoisotopicMass : 650.335588 |
CLogP : -2.7602 |
CLogS : -6.994 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 452.22 |
Relative PSA : 0.11269 |
PolarSurfaceArea : 77.38 |
Druglikeness : -3.5989 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.45833 |
Molecula Flexibility : 0.38348 |
Molecular Complexity : 1.1328 |
Fragments : 3 |
Non HAtoms : 48 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 12 |
Rotatable Bond : 5 |
Rings Closures : 10 |
Small Rings : 10 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 30 |
Symmetricatoms : 24 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
2 Click to Load Molecule - 17,17'-(But-2-yne-1,4-diyl)bis(3-methoxy-17-methyl-7,8-didehydro-4,5-epoxymorphinan-17-ium-6-ol) diiodide
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