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84000-63-5 | Benzenesulfonicacid,2-[2-[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-4-[[4-chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-,sodium salt (1:2)
CAS No: 84000-63-5 Catalog No: AG004QIN MDL No:
Product Description
Catalog Number:
AG004QIN
Chemical Name:
Benzenesulfonicacid,2-[2-[5-(aminocarbonyl)-1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-3-pyridinyl]diazenyl]-4-[[4-chloro-6-[[3-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]amino]-1,3,5-triazin-2-yl]amino]-,sodium salt (1:2)
CAS Number:
84000-63-5
Molecular Formula:
C26H24ClN9Na2O12S3
Molecular Weight:
832.1494
IUPAC Name:
disodium;2-[(5-carbamoyl-1-ethyl-6-hydroxy-4-methyl-2-oxopyridin-3-yl)diazenyl]-4-[[4-chloro-6-[3-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonate
InChI:
InChI=1S/C26H26ClN9O12S3.2Na/c1-3-36-22(38)19(21(28)37)13(2)20(23(36)39)35-34-17-12-15(7-8-18(17)50(42,43)44)30-26-32-24(27)31-25(33-26)29-14-5-4-6-16(11-14)49(40,41)10-9-48-51(45,46)47;;/h4-8,11-12,38H,3,9-10H2,1-2H3,(H2,28,37)(H,42,43,44)(H,45,46,47)(H2,29,30,31,32,33);;/q;2*+1/p-2
InChI Key:
RJPIKZTZMIGCMQ-UHFFFAOYSA-L
SMILES:
CCn1c(O)c(N=Nc2cc(ccc2S(=O)(=O)[O-])Nc2nc(Cl)nc(n2)Nc2cccc(c2)S(=O)(=O)CCOS(=O)(=O)[O-])c(c(c1=O)C(=O)N)C.[Na+].[Na+]
EC Number:
281-619-5
Properties
Complexity:
1720
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
831.019g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
19
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
832.139g/mol
Monoisotopic Mass:
831.019g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
354A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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