Tripotassium 1-amino-4-(3-{[6-chloro-4-{4-[2-(sulfonatooxy)ethanesulfonyl]anilino}-1,3,5-triazin-2(1H)-ylidene]amino}-2,4,6-trimethyl-5-sulfonatoanilino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate
CAS Number: 75908-84-8
Structure Viewer
Loading molecule structure...
Open the 3D tab to load the molecule viewer
Cc(c(/N=C(/N1)\N=C(Nc(cc2)ccc2S(CCOS([O-])(=O)=O)(=O)=O)N=C1Cl)c(C)c(S([O-])(=O)=O)c1C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[K+].[K+].[K+]
Molecule Information
Mutagenic: high Tumorigenic: none Irritant: high
Formula
K.K.K.C34H27N7O14ClS4
Molecular Weight
921.34
Drug-likeness
-11.397
CAS
75908-84-8
InChI key
PPHRTRBZRUNSDQ-UHFFFAOYSA-K
SMILES
Cc(c(/N=C(/N1)\N=C(Nc(cc2)ccc2S(CCOS([O-])(=O)=O)(=O)=O)N=C1Cl)c(C)c(S([O-])(=O)=O)c1C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[K+].[K+].[K+]
ChemrytIQ
CAS Information Snapshot
Mutagenic
high
Tumorigenic
none
Handling Watch
Irritant: high | Reproductive effective: none
| Property | Value |
| CAS Number | 75908-84-8 |
| Molecule Name | Tripotassium 1-amino-4-(3-{[6-chloro-4-{4-[2-(sulfonatooxy)ethanesulfonyl]anilino}-1,3,5-triazin-2(1H)-ylidene]amino}-2,4,6-trimethyl-5-sulfonatoanilino)-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate |
| Molecular Formula | K.K.K.C34H27N7O14ClS4 |
| SMILES | Cc(c(/N=C(/N1)\N=C(Nc(cc2)ccc2S(CCOS([O-])(=O)=O)(=O)=O)N=C1Cl)c(C)c(S([O-])(=O)=O)c1C)c1Nc(cc(c(N)c1C(c2c3cccc2)=O)S([O-])(=O)=O)c1C3=O.[K+].[K+].[K+] |
| InChI | InChI=1S/C34H30ClN7O14S4.3K/c1-15-27(38-22-14-23(58(47,48)49)26(36)25-24(22)29(43)20-6-4-5-7-21(20)30(25)44)16(2)31(59(50,51)52)17(3)28(15)39-34-41-32(35)40-33(42-34)37-18-8-10-19(11-9-18)57(45,46)13-12-56-60(53,54)55;;;/h4-11,14,38H,12-13,36H2,1-3H3,(H,4 |
| InChI Key | PPHRTRBZRUNSDQ-UHFFFAOYSA-K |
| CanonicalSyTyLFy | 5eb337a3e8eddce9 |
| TotalMolweight | 1038.63 |
| Molecular Weight | 921.34 |
| MonoisotopicMass | 920.018735 |
| CLogP | -5.0997 |
| CLogS | -7.413 |
| H Acceptors | 21 |
| H Donors | 4 |
| TotalSurfaceArea | 599.48 |
| Relative PSA | 0.46277 |
| PolarSurfaceArea | 381.82 |
| Drug-likeness | -11.397 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | acyl-halogenide type; alkyl sulf |
| Shape Index | 0.43333 |
| Molecula Flexibility | 0.4338 |
| Molecular Complexity | 1.0499 |
| Fragments | 4 |
| Non HAtoms | 60 |
| NonCHAtoms | 26 |
| Electronegative Atoms | 26 |
| Rotatable Bond | 11 |
| Rings Closures | 6 |
| Small Rings | 6 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 24 |
| Sp3Atoms | 14 |
| Symmetricatoms | 6 |
| Amines | 2 |
| Aromatic Amines | 2 |
| BasicNitrogens | 3 |
| AcidicOxygens | 3 |
Related CAS
Randomized CAS records for additional exploration.
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness | ChemrytIQ |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 | ChemrytIQ |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 | ChemrytIQ |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 | ChemrytIQ |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 | ChemrytIQ |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 | ChemrytIQ |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 | ChemrytIQ |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 | ChemrytIQ |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 | ChemrytIQ |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 | ChemrytIQ |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 | ChemrytIQ |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 | ChemrytIQ |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 | ChemrytIQ |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 | ChemrytIQ |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 | ChemrytIQ |
| 100021-47-4 | none | none | none | C13H17N5O6 | 339.307 | -2.7249 | ChemrytIQ |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 | ChemrytIQ |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 | ChemrytIQ |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 | ChemrytIQ |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 | ChemrytIQ |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 | ChemrytIQ |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 | ChemrytIQ |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 | ChemrytIQ |
| 100-13-0 | none | none | low | C8H7NO2 | 149.149 | -10.212 | ChemrytIQ |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 | ChemrytIQ |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 | ChemrytIQ |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 | ChemrytIQ |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 | ChemrytIQ |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 | ChemrytIQ |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 | ChemrytIQ |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 | ChemrytIQ |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 | ChemrytIQ |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 | ChemrytIQ |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 | ChemrytIQ |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 | ChemrytIQ |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 | ChemrytIQ |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 | ChemrytIQ |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 | ChemrytIQ |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 | ChemrytIQ |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 | ChemrytIQ |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 | ChemrytIQ |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 | ChemrytIQ |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 | ChemrytIQ |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 | ChemrytIQ |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 | ChemrytIQ |
| 100-34-5 | none | none | none | Cl.C6H5N2 | 105.12 | -4.365 | ChemrytIQ |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 | ChemrytIQ |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 | ChemrytIQ |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 | ChemrytIQ |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 | ChemrytIQ |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 | ChemrytIQ |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 | ChemrytIQ |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 | ChemrytIQ |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 | ChemrytIQ |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 | ChemrytIQ |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 | ChemrytIQ |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 | ChemrytIQ |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 | ChemrytIQ |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 | ChemrytIQ |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 | ChemrytIQ |