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85895-97-2 | SODIUM 3-[[1-[4-(4-AMINO-3-METHYLBENZAMIDO)PHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-CHLORO-4-HYDROXYBENZENESULFONATE
CAS No: 85895-97-2 Catalog No: AG004QR6 MDL No:
Product Description
Catalog Number:
AG004QR6
Chemical Name:
SODIUM 3-[[1-[4-(4-AMINO-3-METHYLBENZAMIDO)PHENYL]-4,5-DIHYDRO-3-METHYL-5-OXO-1H-PYRAZOL-4-YL]AZO]-5-CHLORO-4-HYDROXYBENZENESULFONATE
CAS Number:
85895-97-2
Molecular Formula:
C24H20ClN6NaO6S
Molecular Weight:
578.9600
IUPAC Name:
sodium;3-[[1-[4-[(4-amino-3-methylbenzoyl)amino]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-chloro-4-hydroxybenzenesulfonate
InChI:
InChI=1S/C24H21ClN6O6S.Na/c1-12-9-14(3-8-19(12)26)23(33)27-15-4-6-16(7-5-15)31-24(34)21(13(2)30-31)29-28-20-11-17(38(35,36)37)10-18(25)22(20)32;/h3-11,21,32H,26H2,1-2H3,(H,27,33)(H,35,36,37);/q;+1/p-1
InChI Key:
UXJFTTHZBKGMGU-UHFFFAOYSA-M
SMILES:
O=C(c1ccc(c(c1)C)N)Nc1ccc(cc1)N1N=C(C(C1=O)N=Nc1cc(cc(c1O)Cl)S(=O)(=O)[O-])C.[Na+]
EC Number:
288-773-2
Properties
Complexity:
1070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
578.075g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
578.96g/mol
Monoisotopic Mass:
578.075g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
198A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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