Chemical : Bis(6-{diethyl[6-(triethylazaniumyl)hexyl]azaniumyl}hexyl)(ethyl)sulfanium pentaiodide
Casrn : 77967-19-2 |
MolName : Bis(6-{diethyl[6-(triethylazaniumyl)hexyl]azaniumyl}hexyl)(ethyl)sulfanium pentaiodide |
MolecularFormula : I.I.I.I.I.C46H103N4S |
Smiles : CC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CCCCCC[S+](CC)CCCCCC[N+](CC)(CC)CCCCCC[N+](CC)(CC)CC.[I-].[I-].[I-].[I-].[I-] |
InChI : InChI=1S/C46H103N4S.5HI/c1-12-47(13-2,14-3)39-31-23-25-33-41-49(18-7,19-8)43-35-27-29-37-45-51(22-11)46-38-30-28-36-44-50(20-9,21-10)42-34-26-24-32-40-48(15-4,16-5)17-6;;;;;/h12-46H2,1-11H3;5*1H/q+5;;;;;/p-5 |
InChIK : SLEKIMQWFNPRCZ-UHFFFAOYSA-I |
CanonicalSyTyLFy : 6ae591afa0d2e56d |
TotalMolweight : 1378.92 |
Molweight : 744.418 |
MonoisotopicMass : 743.790341 |
CLogP : -0.5217 |
CLogS : -5.874 |
H Acceptors : 4 |
TotalSurfaceArea : 660.23 |
Relative PSA : -0.046166 |
Druglikeness : -14.437 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.64706 |
Molecula Flexibility : 0.69131 |
Molecular Complexity : 0.63126 |
Fragments : 6 |
Non HAtoms : 51 |
NonCHAtoms : 5 |
Electronegative Atoms : 5 |
Rotatable Bond : 39 |
Sp3Atoms : 51 |
Symmetricatoms : 30 |
Amines : 4 |
AlkylAmines : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000339-30-9 | none | none | none | C8H10N3Cl | 183.641 | 2.1 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
2 Click to Load Molecule - Bis(6-{diethyl[6-(triethylazaniumyl)hexyl]azaniumyl}hexyl)(ethyl)sulfanium pentaiodide
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