Chemical : 6-(Diethylsulfamoyl)-4-{3-[6-(diethylsulfamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide
Casrn : 91776-86-2 |
MolName : 6-(Diethylsulfamoyl)-4-{3-[6-(diethylsulfamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide |
MolecularFormula : I.C33H43N4O4S2 |
Smiles : CCN(CC)S(c(cc1)cc2c1N(CC)C=CC2=C=CCc1c(cc(cc2)S(N(CC)CC)(=O)=O)c2[n+](CC)cc1)(=O)=O.[I-] |
InChI : InChI=1S/C33H43N4O4S2.HI/c1-7-34-22-20-26(30-24-28(16-18-32(30)34)42(38,39)36(9-3)10-4)14-13-15-27-21-23-35(8-2)33-19-17-29(25-31(27)33)43(40,41)37(11-5)12-6;/h13,16-25H,7-12,14H2,1-6H3;1H/q+1;/p-1 |
InChIK : OPJUAAMAEFMHPP-UHFFFAOYSA-M |
CanonicalSyTyLFy : b5aab8fbe20a9036 |
TotalMolweight : 750.76 |
Molweight : 623.86 |
MonoisotopicMass : 623.272571 |
CLogP : 0.7073 |
CLogS : -3.916 |
H Acceptors : 8 |
TotalSurfaceArea : 473.09 |
Relative PSA : 0.14917 |
PolarSurfaceArea : 98.64 |
Druglikeness : 2.3707 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.44186 |
Molecula Flexibility : 0.46327 |
Molecular Complexity : 0.94534 |
Fragments : 2 |
Non HAtoms : 43 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
StereoCenters : 1 |
Rotatable Bond : 10 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 3 |
Aromatic Atoms : 16 |
Sp3Atoms : 16 |
Symmetricatoms : 6 |
Amides : 2 |
Aromatic Nitrogens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 1000-05-1 | none | none | high | C8H26O3Si4 | 282.635 | -83.299 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 10002-97-8 | none | none | none | C18H30O2 | 278.434 | 0.24997 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
2 Click to Load Molecule - 6-(Diethylsulfamoyl)-4-{3-[6-(diethylsulfamoyl)-1-ethylquinolin-4(1H)-ylidene]prop-2-en-1-yl}-1-ethylquinolin-1-ium iodide
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