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69571-16-0 | 2,7-Naphthalenedisulfonicacid,4-amino-6-[2-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[2-(2,5-disulfophenyl)diazenyl]-5-hydroxy-
CAS No: 69571-16-0 Catalog No: AG005K4R MDL No:
Product Description
Catalog Number:
AG005K4R
Chemical Name:
2,7-Naphthalenedisulfonicacid,4-amino-6-[2-[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-[2-(2,5-disulfophenyl)diazenyl]-5-hydroxy-
CAS Number:
69571-16-0
Molecular Formula:
C25H19ClN10O16S5
Molecular Weight:
911.2538
IUPAC Name:
5-amino-3-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C25H19ClN10O16S5/c26-23-30-24(28)32-25(31-23)29-10-1-3-14(54(41,42)43)12(7-10)33-36-21-17(57(50,51)52)6-9-5-16(56(47,48)49)20(19(27)18(9)22(21)37)35-34-13-8-11(53(38,39)40)2-4-15(13)55(44,45)46/h1-8,37H,27H2,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H3,28,29,30,31,32)
InChI Key:
XPLSAHFMZQBPSK-UHFFFAOYSA-N
SMILES:
OS(=O)(=O)c1ccc(cc1N=Nc1c(O)c2c(cc1S(=O)(=O)O)cc(c(c2N)N=Nc1cc(ccc1S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)Nc1nc(N)nc(n1)Cl
EC Number:
274-045-1
Properties
Complexity:
2080
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
909.927g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
26
Hydrogen Bond Donor Count:
9
Isotope Atom Count:
0
Molecular Weight:
911.231g/mol
Monoisotopic Mass:
909.927g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
486A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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