Chemical : 6,6'-(Butane-1,4-diyl)bis(6,7-dimethyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) diiodide
Casrn : 20320-91-6 |
MolName : 6,6'-(Butane-1,4-diyl)bis(6,7-dimethyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) diiodide |
MolecularFormula : I.I.C28H38N2O4 |
Smiles : CC(C1)[N+](C)(CCCC[N+](C)(Cc2c3)C(C)Cc2cc2c3OCO2)Cc2c1cc1OCOc1c2.[I-].[I-] |
InChI : InChI=1S/C28H38N2O4.2HI/c1-19-9-21-11-25-27(33-17-31-25)13-23(21)15-29(19,3)7-5-6-8-30(4)16-24-14-28-26(32-18-34-28)12-22(24)10-20(30)2;;/h11-14,19-20H,5-10,15-18H2,1-4H3;2*1H/q+2;;/p-2 |
InChIK : HBDQZBSJONHERA-UHFFFAOYSA-L |
CanonicalSyTyLFy : 13e7438b56029ae4 |
TotalMolweight : 720.42 |
Molweight : 466.62 |
MonoisotopicMass : 466.283158 |
CLogP : -1.8284 |
CLogS : -4.762 |
H Acceptors : 6 |
TotalSurfaceArea : 342.42 |
Relative PSA : 0.072309 |
PolarSurfaceArea : 36.92 |
Druglikeness : -3.0398 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.52941 |
Molecula Flexibility : 0.3581 |
Molecular Complexity : 0.92127 |
Fragments : 3 |
Non HAtoms : 34 |
NonCHAtoms : 6 |
Electronegative Atoms : 6 |
StereoCenters : 4 |
Rotatable Bond : 5 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 22 |
Symmetricatoms : 17 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100010-00-2 | none | none | none | C20H23NO5 | 357.405 | -3.7157 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
2 Click to Load Molecule - 6,6'-(Butane-1,4-diyl)bis(6,7-dimethyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium) diiodide
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