Chemical : 1,1'-[1,4-Phenylenebis(oxymethylene)]bis(6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium) diiodide
Casrn : 606-47-3 |
MolName : 1,1'-[1,4-Phenylenebis(oxymethylene)]bis(6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium) diiodide |
MolecularFormula : I.I.C34H46N2O6 |
Smiles : C[N+](C)(CC1)C(COc(cc2)ccc2OCC2[N+](C)(C)CCc(cc3OC)c2cc3OC)c(cc2OC)c1cc2OC.[I-].[I-] |
InChI : InChI=1S/C34H46N2O6.2HI/c1-35(2)15-13-23-17-31(37-5)33(39-7)19-27(23)29(35)21-41-25-9-11-26(12-10-25)42-22-30-28-20-34(40-8)32(38-6)18-24(28)14-16-36(30,3)4;;/h9-12,17-20,29-30H,13-16,21-22H2,1-8H3;2*1H/q+2;;/p-2 |
InChIK : LPOLCRUFHFAZAZ-UHFFFAOYSA-L |
CanonicalSyTyLFy : 7ce4033e45ec3ebc |
TotalMolweight : 832.547 |
Molweight : 578.747 |
MonoisotopicMass : 578.335588 |
CLogP : -1.6784 |
CLogS : -2.926 |
H Acceptors : 8 |
TotalSurfaceArea : 443.18 |
Relative PSA : 0.101 |
PolarSurfaceArea : 55.38 |
Druglikeness : -1.4434 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.52381 |
Molecula Flexibility : 0.43698 |
Molecular Complexity : 0.93236 |
Fragments : 3 |
Non HAtoms : 42 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 10 |
Rings Closures : 5 |
Small Rings : 5 |
Aromatic Rings : 3 |
Aromatic Atoms : 18 |
Sp3Atoms : 24 |
Symmetricatoms : 23 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100011-01-6 | none | none | none | C9H18O2 | 158.24 | -2.3462 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000068-24-5 | none | none | low | C13H15NO4BCl | 295.529 | -44.638 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
2 Click to Load Molecule - 1,1'-[1,4-Phenylenebis(oxymethylene)]bis(6,7-dimethoxy-2,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-2-ium) diiodide
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