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70210-43-4 | 2-Naphthalenesulfonicacid,7-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS No: 70210-43-4 Catalog No: AG005KIE MDL No:
Product Description
Catalog Number:
AG005KIE
Chemical Name:
2-Naphthalenesulfonicacid,7-[[4-chloro-6-[(4-sulfophenyl)amino]-1,3,5-triazin-2-yl]methylamino]-4-hydroxy-3-[2-(2-sulfophenyl)diazenyl]-,sodium salt (1:3)
CAS Number:
70210-43-4
Molecular Formula:
C26H17ClN7Na3O10S3
Molecular Weight:
788.0714
IUPAC Name:
trisodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]methylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C26H20ClN7O10S3.3Na/c27-25-30-22(31-26(32-25)29-15-5-8-17(9-6-15)45(36,37)38)13-28-16-7-10-18-14(11-16)12-21(47(42,43)44)23(24(18)35)34-33-19-3-1-2-4-20(19)46(39,40)41;;;/h1-12,28,35H,13H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,29,30,31,32);;;/q;3*+1/p-3
InChI Key:
NSTSAHSXVGZQFK-UHFFFAOYSA-K
SMILES:
Clc1nc(CNc2ccc3c(c2)cc(c(c3O)N=Nc2ccccc2S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)Nc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
274-440-9
Properties
Complexity:
1390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
786.958g/mol
Formal Charge:
0
Heavy Atom Count:
50
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
788.06g/mol
Monoisotopic Mass:
786.958g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
304A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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