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85187-33-3 | 2-Naphthalenesulfonicacid,6-amino-5-[2-[4-[(2-bromo-1-oxo-2-propen-1-yl)amino]-2-[(4-methyl-3-sulfophenyl)sulfonyl]phenyl]diazenyl]-,sodium salt (1:2)
CAS No: 85187-33-3 Catalog No: AG004MJ4 MDL No:
Product Description
Catalog Number:
AG004MJ4
Chemical Name:
2-Naphthalenesulfonicacid,6-amino-5-[2-[4-[(2-bromo-1-oxo-2-propen-1-yl)amino]-2-[(4-methyl-3-sulfophenyl)sulfonyl]phenyl]diazenyl]-,sodium salt (1:2)
CAS Number:
85187-33-3
Molecular Formula:
C26H19BrN4Na2O9S3
Molecular Weight:
753.5290
IUPAC Name:
disodium;6-amino-5-[[4-(2-bromoprop-2-enoylamino)-2-(4-methyl-3-sulfonatophenyl)sulfonylphenyl]diazenyl]naphthalene-2-sulfonate
InChI:
InChI=1S/C26H21BrN4O9S3.2Na/c1-14-3-6-18(13-23(14)43(38,39)40)41(33,34)24-12-17(29-26(32)15(2)27)5-10-22(24)30-31-25-20-8-7-19(42(35,36)37)11-16(20)4-9-21(25)28;;/h3-13H,2,28H2,1H3,(H,29,32)(H,35,36,37)(H,38,39,40);;/q;2*+1/p-2
InChI Key:
QTUYUTJUQCCNBJ-UHFFFAOYSA-L
SMILES:
BrC(=C)C(=O)Nc1ccc(c(c1)S(=O)(=O)c1ccc(c(c1)S(=O)(=O)[O-])C)/N=N/c1c(N)ccc2c1ccc(c2)S(=O)(=O)[O-].[Na+].[Na+]
EC Number:
286-122-7
Properties
Complexity:
1380
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
751.929g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
753.521g/mol
Monoisotopic Mass:
751.929g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
254A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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