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70161-19-2 | Disodium ((9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis(imino-4,1-phenyleneoxy))bis(benzenesulphonate)
CAS No: 70161-19-2 Catalog No: AG005KS2 MDL No:
Product Description
Catalog Number:
AG005KS2
Chemical Name:
Disodium ((9,10-dihydro-9,10-dioxo-1,4-anthrylene)bis(imino-4,1-phenyleneoxy))bis(benzenesulphonate)
CAS Number:
70161-19-2
Molecular Formula:
C38H24N2Na2O10S2
Molecular Weight:
778.7141
IUPAC Name:
disodium;2-[4-[[9,10-dioxo-4-[4-(2-sulfonatophenoxy)anilino]anthracen-1-yl]amino]phenoxy]benzenesulfonate
InChI:
InChI=1S/C38H26N2O10S2.2Na/c41-37-27-7-1-2-8-28(27)38(42)36-30(40-24-15-19-26(20-16-24)50-32-10-4-6-12-34(32)52(46,47)48)22-21-29(35(36)37)39-23-13-17-25(18-14-23)49-31-9-3-5-11-33(31)51(43,44)45;;/h1-22,39-40H,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2
InChI Key:
RRRIKVJQFOHOQZ-UHFFFAOYSA-L
SMILES:
O=C1c2c(ccc(c2C(=O)c2c1cccc2)Nc1ccc(cc1)Oc1ccccc1S(=O)(=O)[O-])Nc1ccc(cc1)Oc1ccccc1S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
274-355-7
Properties
Complexity:
1330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
778.067g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
778.714g/mol
Monoisotopic Mass:
778.067g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
208A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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