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73398-48-8 | 2H-Naphtho[1,2-d]triazole-5-sulfonicacid,2,2'-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)]]bis-,sodium salt (1:6)
CAS No: 73398-48-8 Catalog No: AG005EE8 MDL No:
Product Description
Catalog Number:
AG005EE8
Chemical Name:
2H-Naphtho[1,2-d]triazole-5-sulfonicacid,2,2'-[[6-(4-morpholinyl)-1,3,5-triazine-2,4-diyl]bis[imino(2-sulfo-4,1-phenylene)-2,1-ethenediyl(3-sulfo-4,1-phenylene)]]bis-,sodium salt (1:6)
CAS Number:
73398-48-8
Molecular Formula:
C55H36N12Na6O19S6
Molecular Weight:
1499.2720
IUPAC Name:
hexasodium;2-[4-[(E)-2-[4-[[4-morpholin-4-yl-6-[3-sulfonato-4-[(E)-2-[2-sulfonato-4-(5-sulfonatobenzo[e]benzotriazol-2-yl)phenyl]ethenyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]benzo[e]benzotriazole-5-sulfonate
InChI:
InChI=1S/C55H42N12O19S6.6Na/c68-87(69,70)45-25-35(17-13-31(45)9-11-33-15-19-37(27-47(33)89(74,75)76)66-61-43-29-49(91(80,81)82)39-5-1-3-7-41(39)51(43)63-66)56-53-58-54(60-55(59-53)65-21-23-86-24-22-65)57-36-18-14-32(46(26-36)88(71,72)73)10-12-34-16-20-38(28-48(34)90(77,78)79)67-62-44-30-50(92(83,84)85)40-6-2-4-8-42(40)52(44)64-67;;;;;;/h1-20,25-30H,21-24H2,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H,83,84,85)(H2,56,57,58,59,60);;;;;;/q;6*+1/p-6/b11-9+,12-10+;;;;;;
InChI Key:
WZXOADAFJUAFCA-QNXIZDLJSA-H
SMILES:
[O-]S(=O)(=O)c1cc(ccc1C=Cc1ccc(cc1S(=O)(=O)[O-])n1nc2c(n1)c1ccccc1c(c2)S(=O)(=O)[O-])Nc1nc(Nc2ccc(c(c2)S(=O)(=O)[O-])C=Cc2ccc(cc2S(=O)(=O)[O-])n2nc3c(n2)c2ccccc2c(c3)S(=O)(=O)[O-])nc(n1)N1CCOCC1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
EC Number:
277-447-5
Properties
Complexity:
3070
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
1497.993g/mol
Formal Charge:
0
Heavy Atom Count:
98
Hydrogen Bond Acceptor Count:
29
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
1499.257g/mol
Monoisotopic Mass:
1497.993g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
530A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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