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10130-53-7 | Benzenesulfonic acid, 2,2'-[(4,8-diamino-3,7-dibromo-9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)
CAS No: 10130-53-7 Catalog No: AG00046J MDL No:
Product Description
Catalog Number:
AG00046J
Chemical Name:
Benzenesulfonic acid, 2,2'-[(4,8-diamino-3,7-dibromo-9,10-dihydro-9,10-dioxo-1,5-anthracenediyl)diimino]bis[5-methyl-, sodium salt (1:2)
CAS Number:
10130-53-7
Molecular Formula:
C28H20Br2N4Na2O8S2
Molecular Weight:
810.3979
IUPAC Name:
disodium;2-[[4,8-diamino-3,7-dibromo-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
InChI:
InChI=1S/C28H22Br2N4O8S2.2Na/c1-11-3-5-15(19(7-11)43(37,38)39)33-17-9-13(29)25(31)23-21(17)27(35)24-22(28(23)36)18(10-14(30)26(24)32)34-16-6-4-12(2)8-20(16)44(40,41)42;;/h3-10,33-34H,31-32H2,1-2H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI Key:
UGNMVLJXQDVALS-UHFFFAOYSA-L
SMILES:
Cc1ccc(c(c1)S(=O)(=O)[O-])Nc1cc(Br)c(c2c1C(=O)c1c(N)c(Br)cc(c1C2=O)Nc1ccc(cc1S(=O)(=O)[O-])C)N.[Na+].[Na+]
Properties
Complexity:
1200
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
809.886g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
810.396g/mol
Monoisotopic Mass:
807.888g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
241A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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