Chemical : Sodium, potassium, lithium 5-amino-3,6-bis(5-(4-chloro-6-(methyl-(2-methylaminoacetyl)amino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-4-hydroxynaphthalene-2,7-disulfonate
Casrn : 205764-96-1 |
MolName : Sodium, potassium, lithium 5-amino-3,6-bis(5-(4-chloro-6-(methyl-(2-methylaminoacetyl)amino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-4-hydroxynaphthalene-2,7-disulfonate |
MolecularFormula : K.C36H31N17O15Cl2S4.Na.Li |
Smiles : CNC(CN(C)c1nc(Nc(cc2)cc(/N=N/c(c(N)c(c(cc3S([O-])(=O)=O)c4)c(O)c3/N=N/c(cc(cc3)Nc5nc(Cl)nc(N(C)CC(NC)=O)n5)c3S([O-])(=O)=O)c4S([O-])(=O)=O)c2S([O-])(=O)=O)nc(Cl)n1)=O.[Li+].[Na+].[K+] |
InChI : InChI=1S/C36H35Cl2N17O15S4.K.Li.Na/c1-40-24(56)13-54(3)35-46-31(37)44-33(48-35)42-16-5-7-20(71(59,60)61)18(11-16)50-52-28-22(73(65,66)67)9-15-10-23(74(68,69)70)29(30(58)26(15)27(28)39)53-51-19-12-17(6-8-21(19)72(62,63)64)43-34-45-32(38)47-36(49-34)55(4)14 |
InChIK : HJRXDCRFMGOIGS-UHFFFAOYSA-J |
CanonicalSyTyLFy : c8773354492f717a |
TotalMolweight : 1209.95 |
Molweight : 1140.92 |
MonoisotopicMass : 1139.04454 |
CLogP : -6.8508 |
CLogS : -6.012 |
H Acceptors : 32 |
H Donors : 6 |
TotalSurfaceArea : 754.15 |
Relative PSA : 0.51805 |
PolarSurfaceArea : 524.09 |
Druglikeness : -8.7149 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : azo |
Shape Index : 0.44595 |
Molecula Flexibility : 0.45649 |
Molecular Complexity : 1.0212 |
Fragments : 4 |
Non HAtoms : 74 |
NonCHAtoms : 38 |
Electronegative Atoms : 38 |
Rotatable Bond : 18 |
Rings Closures : 6 |
Small Rings : 6 |
Aromatic Rings : 6 |
Aromatic Atoms : 34 |
Sp3Atoms : 16 |
Symmetricatoms : 4 |
Amides : 2 |
Amines : 1 |
Aromatic Amines : 1 |
Aromatic Nitrogens : 6 |
AcidicOxygens : 4 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 1000-58-4 | high | high | high | C4H8Cl4Si | 226.006 | -54.611 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 1000339-28-5 | none | none | none | C14H8N2OBrCl | 335.588 | -0.59356 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 10001-46-4 | none | none | none | C9H11N3O3 | 209.204 | 1.9565 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-97-0 | high | high | high | C6H12N4 | 140.189 | 1.5849 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000339-31-0 | none | none | high | C12H16NCl | 209.719 | 0.65299 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000-56-2 | none | none | none | C3H7O4S.Na | 139.151 | -6.9141 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000-46-0 | none | none | none | C7H18Ge | 174.83 | -4.6976 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100021-79-2 | none | high | high | C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
2 Click to Load Molecule - Sodium, potassium, lithium 5-amino-3,6-bis(5-(4-chloro-6-(methyl-(2-methylaminoacetyl)amino)-1,3,5-triazin-2-ylamino)-2-sulfonatophenylazo)-4-hydroxynaphthalene-2,7-disulfonate
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