Chemical : 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
Casrn : 75908-84-8 |
MolName : 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 |
MolecularFormula : 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 |
InChIK : PPHRTRBZRUNSDQ-UHFFFAOYSA-K |
CanonicalSyTyLFy : 5eb337a3e8eddce9 |
TotalMolweight : 1038.63 |
Molweight : 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 |
Druglikeness : -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 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 100-96-9 | high | none | none | C7H10N2O | 138.169 | -1.7412 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100-32-3 | none | none | none | C12H8N2O4S2 | 308.338 | -7.3436 |
| 100008-89-7 | none | none | none | C11H10N4O3 | 246.225 | -1.8465 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100-02-7 | none | none | none | C6H5NO3 | 139.11 | -7.5665 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
2 Click to Load Molecule - 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
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