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117409-78-6 | 2-Naphthalenesulfonic acid, 4-hydroxy-3-[2-[4-[2-[2-methoxy-4-[2-(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-6-[(3-sulfophenyl)amino]-, lithium salt (1:3)
CAS No: 117409-78-6 Catalog No: AG000E9W MDL No:
Product Description
Catalog Number:
AG000E9W
Chemical Name:
2-Naphthalenesulfonic acid, 4-hydroxy-3-[2-[4-[2-[2-methoxy-4-[2-(3-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-6-[(3-sulfophenyl)amino]-, lithium salt (1:3)
CAS Number:
117409-78-6
Molecular Formula:
C36H28Li3N7O11S3++
Molecular Weight:
851.6658
IUPAC Name:
trilithium;4-hydroxy-3-[[4-[[2-methoxy-4-[(3-sulfonatophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]-6-(3-sulfonatoanilino)naphthalene-2-sulfonate
InChI:
InChI=1S/C36H29N7O11S3.3Li/c1-21-15-26(11-13-31(21)41-42-32-14-12-27(20-33(32)54-2)39-38-25-6-4-8-29(18-25)56(48,49)50)40-43-35-34(57(51,52)53)16-22-9-10-24(19-30(22)36(35)44)37-23-5-3-7-28(17-23)55(45,46)47;;;/h3-20,37,44H,1-2H3,(H,45,46,47)(H,48,49,50)(H,51,52,53);;;/q;3*+1/p-3
InChI Key:
AMEKPYPAOVQLRD-UHFFFAOYSA-K
SMILES:
COc1cc(N=Nc2cccc(c2)S(=O)(=O)O)ccc1N=Nc1ccc(cc1C)N=Nc1c(O)c2cc(ccc2cc1S(=O)(=O)[O-])Nc1cccc(c1)S(=O)(=O)O.[Li+].[Li+].[Li+]
EC Number:
403-650-7
Properties
Complexity:
1730
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
849.133g/mol
Formal Charge:
0
Heavy Atom Count:
60
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
849.642g/mol
Monoisotopic Mass:
849.133g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
312A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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