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83784-01-4 | 1,5-Naphthalenedisulfonicacid,3-[[2-methyl-4-(7-sulfo-2H-naphtho[1,2-d]triazol-2-yl)phenyl]azo]-7-(6-sulfo-2H-naphtho[1,2-d]triazol-2-yl)-,tetrasodium salt (9CI)
CAS No: 83784-01-4 Catalog No: AG0055Q2 MDL No:
Product Description
Catalog Number:
AG0055Q2
Chemical Name:
1,5-Naphthalenedisulfonicacid,3-[[2-methyl-4-(7-sulfo-2H-naphtho[1,2-d]triazol-2-yl)phenyl]azo]-7-(6-sulfo-2H-naphtho[1,2-d]triazol-2-yl)-,tetrasodium salt (9CI)
CAS Number:
83784-01-4
Molecular Formula:
C37H20N8Na4O12S4
Molecular Weight:
988.8202
IUPAC Name:
tetrasodium;3-[[2-methyl-4-(7-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]diazenyl]-7-(6-sulfonatobenzo[e]benzotriazol-2-yl)naphthalene-1,5-disulfonate
InChI:
InChI=1S/C37H24N8O12S4.4Na/c1-19-13-22(44-40-31-10-5-20-14-24(58(46,47)48)7-8-25(20)36(31)42-44)6-11-30(19)39-38-21-15-28-29(34(16-21)60(52,53)54)17-23(18-35(28)61(55,56)57)45-41-32-12-9-26-27(37(32)43-45)3-2-4-33(26)59(49,50)51;;;;/h2-18H,1H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57);;;;/q;4*+1/p-4
InChI Key:
IJULFKLABVJLFK-UHFFFAOYSA-J
SMILES:
Cc1cc(ccc1N=Nc1cc2c(c(c1)S(=O)(=O)[O-])cc(cc2S(=O)(=O)[O-])n1nc2c(n1)ccc1c2cccc1S(=O)(=O)[O-])n1nc2c(n1)ccc1c2ccc(c1)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
EC Number:
280-835-7
Properties
Complexity:
2060
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
987.967g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
18
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
988.81g/mol
Monoisotopic Mass:
987.967g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
349A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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