Chemical : 2,2'-[[1,1'-Biphenyl]-4,4'-diylbis(sulfonylazanediyl)]bis(N,N,N-trimethylethan-1-aminium) diiodide
Casrn : 5184-79-2 |
MolName : 2,2'-[[1,1'-Biphenyl]-4,4'-diylbis(sulfonylazanediyl)]bis(N,N,N-trimethylethan-1-aminium) diiodide |
MolecularFormula : I.I.C22H36N4O4S2 |
Smiles : C[N+](C)(C)CCNS(c(cc1)ccc1-c(cc1)ccc1S(NCC[N+](C)(C)C)(=O)=O)(=O)=O.[I-].[I-] |
InChI : InChI=1S/C22H36N4O4S2.2HI/c1-25(2,3)17-15-23-31(27,28)21-11-7-19(8-12-21)20-9-13-22(14-10-20)32(29,30)24-16-18-26(4,5)6;;/h7-14,23-24H,15-18H2,1-6H3;2*1H/q+2;;/p-2 |
InChIK : VKPBGXGREFDOEN-UHFFFAOYSA-L |
CanonicalSyTyLFy : 734d9f320e4b3b0 |
TotalMolweight : 738.484 |
Molweight : 484.684 |
MonoisotopicMass : 484.217796 |
CLogP : -4.9064 |
CLogS : -1.124 |
H Acceptors : 8 |
H Donors : 2 |
TotalSurfaceArea : 353.46 |
Relative PSA : 0.18344 |
PolarSurfaceArea : 109.1 |
Druglikeness : -2.4847 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : quart. ammonium |
Shape Index : 0.625 |
Molecula Flexibility : 0.6426 |
Molecular Complexity : 0.74421 |
Fragments : 3 |
Non HAtoms : 32 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 9 |
Rings Closures : 2 |
Small Rings : 2 |
Aromatic Rings : 2 |
Aromatic Atoms : 12 |
Sp3Atoms : 14 |
Symmetricatoms : 21 |
Amides : 2 |
Amines : 2 |
AlkylAmines : 2 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
2 Click to Load Molecule - 2,2'-[[1,1'-Biphenyl]-4,4'-diylbis(sulfonylazanediyl)]bis(N,N,N-trimethylethan-1-aminium) diiodide
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