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29674-65-5 | 2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-[2-(2,5-disulfophenyl)diazenyl]-5-hydroxy-
CAS No: 29674-65-5 Catalog No: AG002Z24 MDL No:
Product Description
Catalog Number:
AG002Z24
Chemical Name:
2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-3-[2-(2,5-disulfophenyl)diazenyl]-5-hydroxy-
CAS Number:
29674-65-5
Molecular Formula:
C29H26ClN9O18S5
Molecular Weight:
984.3442
IUPAC Name:
5-amino-3-[[5-[[4-chloro-6-(2-ethoxyethoxy)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[(2,5-disulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C29H26ClN9O18S5/c1-2-56-7-8-57-29-34-27(30)33-28(35-29)32-14-3-5-18(59(44,45)46)16(11-14)36-39-25-21(62(53,54)55)10-13-9-20(61(50,51)52)24(23(31)22(13)26(25)40)38-37-17-12-15(58(41,42)43)4-6-19(17)60(47,48)49/h3-6,9-12,40H,2,7-8,31H2,1H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,32,33,34,35)
InChI Key:
ADAOGOICTXLZQC-UHFFFAOYSA-N
SMILES:
CCOCCOc1nc(Nc2ccc(c(c2)N=Nc2c(O)c3c(cc2S(=O)(=O)O)cc(c(c3N)N=Nc2cc(ccc2S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)nc(n1)Cl
EC Number:
249-768-0
Properties
Complexity:
2170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
982.969g/mol
Formal Charge:
0
Heavy Atom Count:
62
Hydrogen Bond Acceptor Count:
27
Hydrogen Bond Donor Count:
8
Isotope Atom Count:
0
Molecular Weight:
984.322g/mol
Monoisotopic Mass:
982.969g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
479A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.4
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