Chemical : N,N'-[Phenanthro[9,10-c]thiene-1,3-diylbis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide
Casrn : 19976-53-5 |
MolName : N,N'-[Phenanthro[9,10-c]thiene-1,3-diylbis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide |
MolecularFormula : I.I.C32H42N2O4S |
Smiles : CC[N+](C)(CC)CCOC(c1c2c(cccc3)c3c(cccc3)c3c2c(C(OCC[N+](C)(CC)CC)=O)s1)=O.[I-].[I-] |
InChI : InChI=1S/C32H42N2O4S.2HI/c1-7-33(5,8-2)19-21-37-31(35)29-27-25-17-13-11-15-23(25)24-16-12-14-18-26(24)28(27)30(39-29)32(36)38-22-20-34(6,9-3)10-4;;/h11-18H,7-10,19-22H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : HPIFGMQCBVGFJD-UHFFFAOYSA-L |
CanonicalSyTyLFy : 78fb974f224a4780 |
TotalMolweight : 804.561 |
Molweight : 550.761 |
MonoisotopicMass : 550.286528 |
CLogP : 0.1668 |
CLogS : -6.352 |
H Acceptors : 6 |
TotalSurfaceArea : 423.9 |
Relative PSA : 0.12078 |
PolarSurfaceArea : 80.84 |
Druglikeness : -0.73 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.4359 |
Molecula Flexibility : 0.39901 |
Molecular Complexity : 0.95224 |
Fragments : 3 |
Non HAtoms : 39 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
Rotatable Bond : 14 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 4 |
Aromatic Atoms : 17 |
Sp3Atoms : 18 |
Symmetricatoms : 21 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100004-81-7 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
2 Click to Load Molecule - N,N'-[Phenanthro[9,10-c]thiene-1,3-diylbis(carbonyloxyethane-2,1-diyl)]bis(N-ethyl-N-methylethan-1-aminium) diiodide
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