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85631-74-9 | 2,7-Naphthalenedisulfonicacid,4-amino-3,6-bis[2-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-,sodium salt (1:4)
CAS No: 85631-74-9 Catalog No: AG004TNM MDL No:
Product Description
Catalog Number:
AG004TNM
Chemical Name:
2,7-Naphthalenedisulfonicacid,4-amino-3,6-bis[2-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-,sodium salt (1:4)
CAS Number:
85631-74-9
Molecular Formula:
C28H17Cl2N15Na4O13S4
Molecular Weight:
1062.6524
IUPAC Name:
tetrasodium;4-amino-3,6-bis[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
InChI:
InChI=1S/C28H21Cl2N15O13S4.4Na/c29-23-36-25(32)40-27(38-23)34-10-1-3-14(59(47,48)49)12(7-10)42-44-20-16(61(53,54)55)5-9-6-17(62(56,57)58)21(22(46)18(9)19(20)31)45-43-13-8-11(2-4-15(13)60(50,51)52)35-28-39-24(30)37-26(33)41-28;;;;/h1-8,46H,31H2,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,34,36,38,40)(H3,33,35,37,39,41);;;;/q;4*+1/p-4
InChI Key:
ORAUROUWISTJCC-UHFFFAOYSA-J
SMILES:
Nc1nc(Cl)nc(n1)Nc1ccc(c(c1)N=Nc1c(N)c2c(cc1S(=O)(=O)[O-])cc(c(c2O)N=Nc1cc(ccc1S(=O)(=O)[O-])Nc1nc(N)nc(n1)Cl)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
288-022-9
Properties
Complexity:
2030
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1060.898g/mol
Formal Charge:
0
Heavy Atom Count:
66
Hydrogen Bond Acceptor Count:
28
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
1062.635g/mol
Monoisotopic Mass:
1060.898g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
511A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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