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71257-86-8 | 1,4-Benzenedisulfonicacid,2-[2-[6-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-5-methyl-,sodium salt (1:3)
CAS No: 71257-86-8 Catalog No: AG005K16 MDL No:
Product Description
Catalog Number:
AG005K16
Chemical Name:
1,4-Benzenedisulfonicacid,2-[2-[6-[[4-chloro-6-(methylphenylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfo-2-naphthalenyl]diazenyl]-5-methyl-,sodium salt (1:3)
CAS Number:
71257-86-8
Molecular Formula:
C27H19ClN7Na3O10S3
Molecular Weight:
802.0980
IUPAC Name:
trisodium;2-[[6-[[4-chloro-6-(N-methylanilino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3-sulfonatonaphthalen-2-yl]diazenyl]-5-methylbenzene-1,4-disulfonate
InChI:
InChI=1S/C27H22ClN7O10S3.3Na/c1-14-10-21(47(40,41)42)19(13-20(14)46(37,38)39)33-34-23-22(48(43,44)45)12-15-11-16(8-9-18(15)24(23)36)29-26-30-25(28)31-27(32-26)35(2)17-6-4-3-5-7-17;;;/h3-13,36H,1-2H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,29,30,31,32);;;/q;3*+1/p-3
InChI Key:
ZPWPJMWIZFCCCJ-UHFFFAOYSA-K
SMILES:
Clc1nc(Nc2ccc3c(c2)cc(c(c3O)N=Nc2cc(c(cc2S(=O)(=O)[O-])C)S(=O)(=O)[O-])S(=O)(=O)[O-])nc(n1)N(c1ccccc1)C.[Na+].[Na+].[Na+]
EC Number:
275-304-1
Properties
Complexity:
1430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
800.974g/mol
Formal Charge:
0
Heavy Atom Count:
51
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
802.087g/mol
Monoisotopic Mass:
800.974g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
296A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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