Tetrapotassium 2-[4-{5-[2-(2,5-disulfonatophenyl)-5-(ethoxycarbonyl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1,4-disulf<NL>onate
CAS Number: 160683-19-2
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CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]
Molecule Information
Mutagenic: none Tumorigenic: none Irritant: high
Formula
K.K.K.K.C29H22N4O18S4
Molecular Weight
842.768
Drug-likeness
-6.3725
CAS
160683-19-2
InChI key
ORTHAXSVXQUGPT-UHFFFAOYSA-J
SMILES
CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
none
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: low
| Property | Value |
| CAS Number | 160683-19-2 |
| Molecule Name | Tetrapotassium 2-[4-{5-[2-(2,5-disulfonatophenyl)-5-(ethoxycarbonyl)-3-oxo-2,3-dihydro-1H-pyrazol-4-yl]penta-2,4-dien-1-ylidene}-3-(ethoxycarbonyl)-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzene-1,4-disulf<NL>onate |
| Molecular Formula | K.K.K.K.C29H22N4O18S4 |
| SMILES | CCOC(C(C(C1=O)=CC=CC=CC(C2=O)=C(C(OCC)=O)NN2c(cc(cc2)S([O-])(=O)=O)c2S([O-])(=O)=O)=NN1c(cc(cc1)S([O-])(=O)=O)c1S([O-])(=O)=O)=O.[K+].[K+].[K+].[K+] |
| InChI | InChI=1S/C29H26N4O18S4.4K/c1-3-50-28(36)24-18(26(34)32(30-24)20-14-16(52(38,39)40)10-12-22(20)54(44,45)46)8-6-5-7-9-19-25(29(37)51-4-2)31-33(27(19)35)21-15-17(53(41,42)43)11-13-23(21)55(47,48)49;;;;/h5-15,30H,3-4H2,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,4 |
| InChI Key | ORTHAXSVXQUGPT-UHFFFAOYSA-J |
| CanonicalSyTyLFy | 687864bace8bdb00 |
| TotalMolweight | 999.16 |
| Molecular Weight | 842.768 |
| MonoisotopicMass | 841.981196 |
| CLogP | -11.004 |
| CLogS | 1.803 |
| H Acceptors | 22 |
| H Donors | 1 |
| TotalSurfaceArea | 549.16 |
| Relative PSA | 0.49834 |
| PolarSurfaceArea | 379.93 |
| Drug-likeness | -6.3725 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | twice activated DB |
| Shape Index | 0.38182 |
| Molecula Flexibility | 0.2991 |
| Molecular Complexity | 1.0244 |
| Fragments | 5 |
| Non HAtoms | 55 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| Rotatable Bond | 15 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 14 |
| Symmetricatoms | 4 |
| AcidicOxygens | 4 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 | ChemrytIQ |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 | ChemrytIQ |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 | ChemrytIQ |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 | ChemrytIQ |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 | ChemrytIQ |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 | ChemrytIQ |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 | ChemrytIQ |
| 1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 | ChemrytIQ |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 | ChemrytIQ |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 | ChemrytIQ |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 | ChemrytIQ |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 | ChemrytIQ |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 | ChemrytIQ |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 | ChemrytIQ |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 | ChemrytIQ |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 | ChemrytIQ |
| 100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 | ChemrytIQ |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 | ChemrytIQ |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 | ChemrytIQ |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 | ChemrytIQ |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 | ChemrytIQ |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 | ChemrytIQ |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 | ChemrytIQ |
| 1000018-10-9 | none | none | none | C7H8N2OBr2 | 295.962 | -5.2121 | ChemrytIQ |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 | ChemrytIQ |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 100005-01-4 | none | none | high | C8H21BrSSi2 | 285.397 | -52.815 | ChemrytIQ |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 | ChemrytIQ |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 | ChemrytIQ |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 | ChemrytIQ |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 | ChemrytIQ |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 | ChemrytIQ |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 | ChemrytIQ |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 | ChemrytIQ |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 | ChemrytIQ |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 | ChemrytIQ |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 | ChemrytIQ |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 | ChemrytIQ |
| 100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 | ChemrytIQ |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 | ChemrytIQ |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 | ChemrytIQ |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |