Chemical : Lithium potassium sodium N,N''-bis(6-(7-(4-(4-chloro-1,3,5-triazin-2-yl)amino-4-(2-ureidophenylazo))naphthalene-1,3,6-trisulfonato))-N'-(2-aminoethyl)piperazine
Casrn : 202667-43-4 |
MolName : Lithium potassium sodium N,N''-bis(6-(7-(4-(4-chloro-1,3,5-triazin-2-yl)amino-4-(2-ureidophenylazo))naphthalene-1,3,6-trisulfonato))-N'-(2-aminoethyl)piperazine |
MolecularFormula : K.K.C46H35N19O20Cl2S6.Na.Na.Li.Li |
Smiles : N=C(Nc(cc(cc1)/N=C(/N2)\NC(Cl)=N/C2=N/CCN(CC2)CCN2C(N2)=NC(Cl)=N/C2=N/c(cc2)cc(NC([O-])=N)c2/N=N/c(c(S(O)(=O)=O)cc2cc(S([O-])(=O)=O)c3)cc2c3S([O-])(=O)=O)c1/N=N/c(c(S(O)(=O)=O)cc1cc(S([O-])(=O)=O)c2)cc1c2S([O-])(=O)=O)[O-].[Li+].[Li+].[Na+].[Na+].[K+].[K+ |
InChI : InChI=1S/C46H41Cl2N19O20S6.2K.2Li.2Na/c47-39-56-43(60-44(57-39)52-23-1-3-29(31(15-23)54-41(49)68)62-64-33-19-27-21(13-37(33)92(82,83)84)11-25(88(70,71)72)17-35(27)90(76,77)78)51-5-6-66-7-9-67(10-8-66)46-59-40(48)58-45(61-46)53-24-2-4-30(32(16-24)55-42(50) |
InChIK : MVMOXTNGVRRGJJ-UHFFFAOYSA-H |
CanonicalSyTyLFy : 75079e7bd51590f5 |
TotalMolweight : 1575.26 |
Molweight : 1437.2 |
MonoisotopicMass : 1435.00071 |
CLogP : -14.852 |
CLogS : -5.869 |
H Acceptors : 39 |
H Donors : 9 |
TotalSurfaceArea : 926.38 |
Relative PSA : 0.53332 |
PolarSurfaceArea : 671.87 |
Druglikeness : -6.4527 |
Mutagenic : high |
Tumorigenic : high |
Reproductive Effective : high |
Irritant : high |
Nasty Functions : acyl-halogenide type; azo |
Shape Index : 0.46237 |
Molecula Flexibility : 0.42752 |
Molecular Complexity : 1.0446 |
Fragments : 7 |
Non HAtoms : 93 |
NonCHAtoms : 47 |
Electronegative Atoms : 47 |
Rotatable Bond : 17 |
Rings Closures : 9 |
Small Rings : 9 |
Aromatic Rings : 6 |
Aromatic Atoms : 32 |
Sp3Atoms : 21 |
Symmetricatoms : 8 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 8 |
AcidicOxygens : 6 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 10-18-2004 | none | none | none | C6H8OS2 | 160.261 | -3.1913 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000017-97-9 | none | none | none | C10H11N3O2 | 205.216 | -1.3937 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 10001-43-1 | none | none | none | C15H18N6O2 | 314.348 | 4.1828 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
2 Click to Load Molecule - Lithium potassium sodium N,N''-bis(6-(7-(4-(4-chloro-1,3,5-triazin-2-yl)amino-4-(2-ureidophenylazo))naphthalene-1,3,6-trisulfonato))-N'-(2-aminoethyl)piperazine
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|