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83027-59-2 | Anthracenesulfonicacid, 5-amino-9,10-dihydro-6-methyl-8-[(4-methylsulfophenyl)amino]-9,10-dioxo-,disodium salt (9CI)
CAS No: 83027-59-2 Catalog No: AG005DJN MDL No:
Product Description
Catalog Number:
AG005DJN
Chemical Name:
Anthracenesulfonicacid, 5-amino-9,10-dihydro-6-methyl-8-[(4-methylsulfophenyl)amino]-9,10-dioxo-,disodium salt (9CI)
CAS Number:
83027-59-2
Molecular Formula:
C22H16N2Na2O8S2
Molecular Weight:
546.4806
IUPAC Name:
disodium;5-amino-6-methyl-8-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracene-1-sulfonate
InChI:
InChI=1S/C22H18N2O8S2.2Na/c1-10-6-7-13(16(8-10)34(30,31)32)24-14-9-11(2)20(23)19-18(14)22(26)17-12(21(19)25)4-3-5-15(17)33(27,28)29;;/h3-9,24H,23H2,1-2H3,(H,27,28,29)(H,30,31,32);;/q;2*+1/p-2
InChI Key:
KWCMAYCHELZXLQ-UHFFFAOYSA-L
SMILES:
Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(C)c(c2c1C(=O)c1c(C2=O)cccc1S(=O)(=O)[O-])N.[Na+].[Na+]
EC Number:
280-161-3
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.014g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
546.476g/mol
Monoisotopic Mass:
546.014g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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