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85959-35-9 | Benzenesulfonic acid,3-[2-[4-[2-[4-[ethyl[(4-sulfophenyl)methyl]amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-
CAS No: 85959-35-9 Catalog No: AG004QDK MDL No:
Product Description
Catalog Number:
AG004QDK
Chemical Name:
Benzenesulfonic acid,3-[2-[4-[2-[4-[ethyl[(4-sulfophenyl)methyl]amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-
CAS Number:
85959-35-9
Molecular Formula:
C31H27N5O6S2
Molecular Weight:
629.7060
IUPAC Name:
3-[[4-[[4-[ethyl-[(4-sulfophenyl)methyl]amino]phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonic acid
InChI:
InChI=1S/C31H27N5O6S2/c1-2-36(21-22-10-16-26(17-11-22)43(37,38)39)25-14-12-23(13-15-25)32-34-30-18-19-31(29-9-4-3-8-28(29)30)35-33-24-6-5-7-27(20-24)44(40,41)42/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42)
InChI Key:
HHPJBJQLUFRROB-UHFFFAOYSA-N
SMILES:
CCN(c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)O)Cc1ccc(cc1)S(=O)(=O)O
EC Number:
289-027-9
Properties
Complexity:
1190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.14g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
629.706g/mol
Monoisotopic Mass:
629.14g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
178A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.2
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