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85720-94-1 | 5-[[4-[[4-[(8-HYDROXY-3,6-DISULFO-NAPHTHALEN-1-YL)AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLIC ACID
CAS No: 85720-94-1 Catalog No: AG004P9W MDL No:
Product Description
Catalog Number:
AG004P9W
Chemical Name:
5-[[4-[[4-[(8-HYDROXY-3,6-DISULFO-NAPHTHALEN-1-YL)AMINO]-6-(PHENYLAMINO)-1,3,5-TRIAZIN-2-YL]AMINO]PHENYL]AZO]SALICYLIC ACID
CAS Number:
85720-94-1
Molecular Formula:
C32H24N8O10S2
Molecular Weight:
744.7106
IUPAC Name:
5-[[4-[[4-anilino-6-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]diazenyl]-2-hydroxybenzoic acid
InChI:
InChI=1S/C32H24N8O10S2/c41-26-11-10-21(14-24(26)29(43)44)40-39-20-8-6-19(7-9-20)34-31-36-30(33-18-4-2-1-3-5-18)37-32(38-31)35-25-15-22(51(45,46)47)12-17-13-23(52(48,49)50)16-27(42)28(17)25/h1-16,41-42H,(H,43,44)(H,45,46,47)(H,48,49,50)(H3,33,34,35,36,37,38)
InChI Key:
MHYHRDHKLQCNPM-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1cc(O)c2c(c1)cc(cc2Nc1nc(Nc2ccc(cc2)N=Nc2ccc(c(c2)C(=O)O)O)nc(n1)Nc1ccccc1)S(=O)(=O)O
EC Number:
288-402-4
Properties
Complexity:
1450
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
744.106g/mol
Formal Charge:
0
Heavy Atom Count:
52
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
744.71g/mol
Monoisotopic Mass:
744.106g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
303A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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