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70224-86-1 | 1,7-Naphthalenedisulfonicacid,4-(acetylamino)-6-[2-[5-[(2-bromo-1-oxo-2-propen-1-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-,sodium salt (1:3)
CAS No: 70224-86-1 Catalog No: AG005KI3 MDL No:
Product Description
Catalog Number:
AG005KI3
Chemical Name:
1,7-Naphthalenedisulfonicacid,4-(acetylamino)-6-[2-[5-[(2-bromo-1-oxo-2-propen-1-yl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-,sodium salt (1:3)
CAS Number:
70224-86-1
Molecular Formula:
C21H14BrN4Na3O12S3
Molecular Weight:
759.4238
IUPAC Name:
trisodium;4-acetamido-6-[[5-(2-bromoprop-2-enoylamino)-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-1,7-disulfonate
InChI:
InChI=1S/C21H17BrN4O12S3.3Na/c1-9(22)21(29)24-11-3-5-16(40(33,34)35)14(7-11)25-26-19-17(41(36,37)38)8-12-15(39(30,31)32)6-4-13(23-10(2)27)18(12)20(19)28;;;/h3-8,28H,1H2,2H3,(H,23,27)(H,24,29)(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3
InChI Key:
DWWWWJFNJPTPOC-UHFFFAOYSA-K
SMILES:
CC(=O)Nc1ccc(c2c1c(O)c(N=Nc1cc(ccc1S(=O)(=O)[O-])NC(=O)C(=C)Br)c(c2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
EC Number:
274-457-1
Properties
Complexity:
1350
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
757.865g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
759.412g/mol
Monoisotopic Mass:
757.865g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
300A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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