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85959-37-1 | [1,1'-Biphenyl]-2,2'-disulfonicacid,4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-4'-[2-(4-hydroxyphenyl)diazenyl]-
CAS No: 85959-37-1 Catalog No: AG004MJI MDL No:
Product Description
Catalog Number:
AG004MJI
Chemical Name:
[1,1'-Biphenyl]-2,2'-disulfonicacid,4-[2-[7-[2-(2,4-diaminophenyl)diazenyl]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-4'-[2-(4-hydroxyphenyl)diazenyl]-
CAS Number:
85959-37-1
Molecular Formula:
C34H25N8O11S3-
Molecular Weight:
817.8043
IUPAC Name:
6-[(2,4-diaminophenyl)diazenyl]-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonate
InChI:
InChI=1S/C34H26N8O11S3/c35-19-2-12-29(28(36)14-19)41-39-21-3-1-18-13-32(56(51,52)53)33(34(44)27(18)15-21)42-40-23-7-11-26(31(17-23)55(48,49)50)25-10-6-22(16-30(25)54(45,46)47)38-37-20-4-8-24(43)9-5-20/h1-17,43-44H,35-36H2,(H,45,46,47)(H,48,49,50)(H,51,52,53)/p-1
InChI Key:
TURGKCHMSTYYNV-UHFFFAOYSA-M
SMILES:
[O-]S(=O)(=O)c1cc2ccc(cc2c(c1N=Nc1ccc(c(c1)S(=O)(=O)O)c1ccc(cc1S(=O)(=O)O)N=Nc1ccc(cc1)O)O)N=Nc1ccc(cc1N)N
EC Number:
289-030-5
Properties
Complexity:
1750
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
817.08g/mol
Formal Charge:
-1
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
817.799g/mol
Monoisotopic Mass:
817.08g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
358A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
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