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84962-47-0 | SODIUM 2-((5-CYANO-2,6-BIS((3-METHOXYPROPYL)AMINO)-4-METHYL-PYRIDIN-3-YL)AZO)-5-NITROBENZENESULFONATE
CAS No: 84962-47-0 Catalog No: AG004R7P MDL No:
Product Description
Catalog Number:
AG004R7P
Chemical Name:
SODIUM 2-((5-CYANO-2,6-BIS((3-METHOXYPROPYL)AMINO)-4-METHYL-PYRIDIN-3-YL)AZO)-5-NITROBENZENESULFONATE
CAS Number:
84962-47-0
Molecular Formula:
C21H26N7NaO7S
Molecular Weight:
543.5286
IUPAC Name:
sodium;2-[[5-cyano-2,6-bis(3-methoxypropylamino)-4-methylpyridin-3-yl]diazenyl]-5-nitrobenzenesulfonate
InChI:
InChI=1S/C21H27N7O7S.Na/c1-14-16(13-22)20(23-8-4-10-34-2)25-21(24-9-5-11-35-3)19(14)27-26-17-7-6-15(28(29)30)12-18(17)36(31,32)33;/h6-7,12H,4-5,8-11H2,1-3H3,(H2,23,24,25)(H,31,32,33);/q;+1/p-1
InChI Key:
UPXRUNLIBXFYIL-UHFFFAOYSA-M
SMILES:
COCCCNc1nc(NCCCOC)c(c(c1N=Nc1ccc(cc1S(=O)(=O)[O-])[N+](=O)[O-])C)C#N.[Na+]
EC Number:
284-744-3
Properties
Complexity:
857
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
543.151g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
543.531g/mol
Monoisotopic Mass:
543.151g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
215A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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