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25983-65-7 | 7-Benzothiazolesulfonicacid,2-[4-[2-[4,5-dihydro-1-(hydroxymethyl)-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-,sodium salt (1:1)
CAS No: 25983-65-7 Catalog No: AG007MUC MDL No:
Product Description
Catalog Number:
AG007MUC
Chemical Name:
7-Benzothiazolesulfonicacid,2-[4-[2-[4,5-dihydro-1-(hydroxymethyl)-3-methyl-5-oxo-1H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-,sodium salt (1:1)
CAS Number:
25983-65-7
Molecular Formula:
C19H16N5NaO5S2
Molecular Weight:
481.4806
IUPAC Name:
sodium;2-[4-[[1-(hydroxymethyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C19H17N5O5S2.Na/c1-10-3-8-14-16(17(10)31(27,28)29)30-18(20-14)12-4-6-13(7-5-12)21-22-15-11(2)23-24(9-25)19(15)26;/h3-8,15,25H,9H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChI Key:
FKCWWNLHFKPKPG-UHFFFAOYSA-M
SMILES:
OCN1N=C(C(C1=O)/N=N/c1ccc(cc1)c1nc2c(s1)c(c(cc2)C)S(=O)(=O)[O-])C.[Na+]
Properties
Complexity:
859
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
481.049g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
481.477g/mol
Monoisotopic Mass:
481.049g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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