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85455-42-1 | 5-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHYL-5-[(PHENYLAMINO)SULFONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULFONIC ACID
CAS No: 85455-42-1 Catalog No: AG004NN7 MDL No:
Product Description
Catalog Number:
AG004NN7
Chemical Name:
5-(ACETYLAMINO)-4-HYDROXY-3-[[2-METHYL-5-[(PHENYLAMINO)SULFONYL]PHENYL]AZO]NAPHTHALENE-2,7-DISULFONIC ACID
CAS Number:
85455-42-1
Molecular Formula:
C25H22N4O10S3
Molecular Weight:
634.6580
IUPAC Name:
5-acetamido-4-hydroxy-3-[[2-methyl-5-(phenylsulfamoyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C25H22N4O10S3/c1-14-8-9-18(40(32,33)29-17-6-4-3-5-7-17)12-20(14)27-28-24-22(42(37,38)39)11-16-10-19(41(34,35)36)13-21(26-15(2)30)23(16)25(24)31/h3-13,29,31H,1-2H3,(H,26,30)(H,34,35,36)(H,37,38,39)
InChI Key:
NNPIYUMQALKSFV-UHFFFAOYSA-N
SMILES:
CC(=O)Nc1cc(cc2c1c(O)c(c(c2)S(=O)(=O)O)N=Nc1cc(ccc1C)S(=O)(=O)Nc1ccccc1)S(=O)(=O)O
EC Number:
287-277-3
Properties
Complexity:
1320
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
634.05g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
634.649g/mol
Monoisotopic Mass:
634.05g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
254A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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