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70210-19-4 | 2-Naphthalenesulfonicacid,7-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-,sodium salt (1:2)
CAS No: 70210-19-4 Catalog No: AG005KIJ MDL No:
Product Description
Catalog Number:
AG005KIJ
Chemical Name:
2-Naphthalenesulfonicacid,7-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)methylamino]-4-hydroxy-3-[2-(4-methoxy-2-sulfophenyl)diazenyl]-,sodium salt (1:2)
CAS Number:
70210-19-4
Molecular Formula:
C22H17ClN6Na2O9S2
Molecular Weight:
654.9677
IUPAC Name:
disodium;2-[[6-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)methylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxybenzenesulfonate
InChI:
InChI=1S/C22H19ClN6O9S2.2Na/c1-37-13-4-6-15(16(9-13)39(31,32)33)28-29-19-17(40(34,35)36)8-11-7-12(3-5-14(11)20(19)30)24-10-18-25-21(23)27-22(26-18)38-2;;/h3-9,24,30H,10H2,1-2H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2
InChI Key:
RPBWZLAIJVBDHK-UHFFFAOYSA-L
SMILES:
COc1ccc(c(c1)S(=O)(=O)[O-])N=Nc1c(O)c2ccc(cc2cc1S(=O)(=O)[O-])NCc1nc(Cl)nc(n1)OC.[Na+].[Na+]
EC Number:
274-416-8
Properties
Complexity:
1080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
653.998g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
654.961g/mol
Monoisotopic Mass:
653.998g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
245A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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