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71412-36-7 | 1,5-Naphthalenedisulfonicacid,3-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfo-1-naphthalenyl]diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS No: 71412-36-7 Catalog No: AG005IRH MDL No:
Product Description
Catalog Number:
AG005IRH
Chemical Name:
1,5-Naphthalenedisulfonicacid,3-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfo-1-naphthalenyl]diazenyl]-6-sulfo-1-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS Number:
71412-36-7
Molecular Formula:
C33H18ClN9Na4O12S4
Molecular Weight:
988.2212
IUPAC Name:
tetrasodium;3-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-sulfonatonaphthalen-1-yl]diazenyl]-6-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-1,5-disulfonate
InChI:
InChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)42-43-25-10-9-23(18-8-7-17(15-21(18)25)56(44,45)46)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/q;4*+1/p-4
InChI Key:
OSNMCWKASAZUPV-UHFFFAOYSA-J
SMILES:
Nc1nc(nc(n1)Cl)Nc1ccc(c2c1c(ccc2)S(=O)(=O)[O-])N=Nc1ccc(c2c1cc(cc2)S(=O)(=O)[O-])N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cccc2S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
275-433-3
Properties
Complexity:
1960
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
986.924g/mol
Formal Charge:
0
Heavy Atom Count:
63
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
988.207g/mol
Monoisotopic Mass:
986.924g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
389A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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