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Name |
Hexasodium 4,4-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2-disulphonate |
EINECS | 289-001-7 |
CAS No. | 85959-11-1 | Density | N/A |
PSA | 0.00000 | LogP | 0.00000 |
Solubility | N/A | Melting Point |
N/A |
Formula | C52H32Cl4N18Na6O20S6 | Boiling Point | N/A |
Molecular Weight | 1701.06 | Flash Point | N/A |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Hexasodium 5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate; |
The Hexasodium 4,4-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2-disulphonate has the CAS registry number 85959-11-1. Its EINECS number is 289-001-7. This chemical's molecular formula is C52H32Cl4N18Na6O20S6 and molecular weight is 1701.06. What's more, its IUPAC name is hexasodium 5-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-chloro-6-[3-[[1-(2-chloro-5-sulfonatophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-4-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate.
Physical properties of Hexasodium 4,4-bis((4-chloro-6-((3-((1-(2-chloro-5-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1H-pyrazol-4-yl)azo)-4-sulphonatophenyl)amino)-1,3,5-triazin-2-yl)amino)stilbene-2,2-disulphonate are: (1)#H bond acceptors: 38; (2)#H bond donors: 10; (3)#Freely Rotating Bonds: 18; (4)Polar Surface Area: 633.72 Å2.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=CC(=C(C=C4)C=CC5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)S(=O)(=O)[O-])N=NC8C(=NN(C8=O)C9=C(C=CC(=C9)S(=O)(=O)[O-])Cl)C)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C1=C(C=CC(=C1)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
(2)Isomeric SMILES: CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)NC4=CC(=C(C=C4)/C=C/C5=C(C=C(C=C5)NC6=NC(=NC(=N6)NC7=CC(=C(C=C7)S(=O)(=O)[O-])N=NC8C(=NN(C8=O)C9=C(C=CC(=C9)S(=O)(=O)[O-])Cl)C)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])C1=C(C=CC(=C1)S(=O)(=O)[O-])Cl.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
(3)InChI: InChI=1S/C52H38Cl4N18O20S6.6Na/c1-23-43(45(75)73(71-23)37-21-31(95(77,78)79)11-13-33(37)53)69-67-35-17-27(9-15-39(35)97(83,84)85)57-49-61-47(55)63-51(65-49)59-29-7-5-25(41(19-29)99(89,90)91)3-4-26-6-8-30(20-42(26)100(92,93)94)60-52-64-48(56)62-50(66-52)58-28-10-16-40(98(86,87)88)36(18-28)68-70-44-24(2)72-74(46(44)76)38-22-32(96(80,81)82)12-14-34(38)54;;;;;;/h3-22,43-44H,1-2H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H2,57,59,61,63,65)(H2,58,60,62,64,66);;;;;;/q;6*+1/p-6/b4-3+,69-67?,70-68?;;;;;;
(4)InChIKey: MVDCSFJJBUORPI-IPZNYOEBSA-H