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70224-59-8 | 1,3,6-Naphthalenetrisulfonicacid,5-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS No: 70224-59-8 Catalog No: AG005KI4 MDL No:
Product Description
Catalog Number:
AG005KI4
Chemical Name:
1,3,6-Naphthalenetrisulfonicacid,5-[2-[4-[2-[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfo-1-naphthalenyl]diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:4)
CAS Number:
70224-59-8
Molecular Formula:
C33H18ClN9Na4O12S4
Molecular Weight:
988.2212
IUPAC Name:
tetrasodium;5-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalen-1-yl]diazenyl]naphthalene-1,3,6-trisulfonate
InChI:
InChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-24-8-9-27(22-13-16(56(44,45)46)5-6-20(22)24)41-40-25-10-11-26(19-4-2-1-3-18(19)25)42-43-30-23-14-17(57(47,48)49)15-29(59(53,54)55)21(23)7-12-28(30)58(50,51)52;;;;/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:
WIKKVJZSTLARBZ-UHFFFAOYSA-J
SMILES:
Nc1nc(Cl)nc(n1)Nc1ccc(c2c1ccc(c2)S(=O)(=O)[O-])/N=N/c1ccc(c2c1cccc2)/N=N/c1c2cc(cc(c2ccc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
274-452-4
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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