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85896-04-4 | 7-Benzothiazolesulfonicacid,2-[4-[[4-[2-[1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzoyl]amino]phenyl]-6-methyl-,sodium salt (1:2)
CAS No: 85896-04-4 Catalog No: AG004NHJ MDL No:
Product Description
Catalog Number:
AG004NHJ
Chemical Name:
7-Benzothiazolesulfonicacid,2-[4-[[4-[2-[1-ethyl-1,6-dihydro-2-hydroxy-4-methyl-6-oxo-5-(sulfomethyl)-3-pyridinyl]diazenyl]benzoyl]amino]phenyl]-6-methyl-,sodium salt (1:2)
CAS Number:
85896-04-4
Molecular Formula:
C30H25N5Na2O9S3
Molecular Weight:
741.7221
IUPAC Name:
disodium;2-[4-[[4-[[1-ethyl-6-hydroxy-4-methyl-2-oxo-5-(sulfonatomethyl)pyridin-3-yl]diazenyl]benzoyl]amino]phenyl]-6-methyl-1,3-benzothiazole-7-sulfonate
InChI:
InChI=1S/C30H27N5O9S3.2Na/c1-4-35-29(37)22(15-46(39,40)41)17(3)24(30(35)38)34-33-21-12-6-18(7-13-21)27(36)31-20-10-8-19(9-11-20)28-32-23-14-5-16(2)26(25(23)45-28)47(42,43)44;;/h5-14,37H,4,15H2,1-3H3,(H,31,36)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2
InChI Key:
MWLNMCYJXNIEJX-UHFFFAOYSA-L
SMILES:
CCn1c(O)c(N=Nc2ccc(cc2)C(=O)Nc2ccc(cc2)c2nc3c(s2)c(c(cc3)C)S(=O)(=O)[O-])c(c(c1=O)CS(=O)(=O)[O-])C.[Na+].[Na+]
EC Number:
288-781-6
Properties
Complexity:
1490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
741.061g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
741.716g/mol
Monoisotopic Mass:
741.061g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
267A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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