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123690-27-7 | 2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[6-(ethenylsulfonyl)-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-
CAS No: 123690-27-7 Catalog No: AG000KYH MDL No:
Product Description
Catalog Number:
AG000KYH
Chemical Name:
2,7-Naphthalenedisulfonic acid, 5-(benzoylamino)-3-[2-[6-(ethenylsulfonyl)-1-sulfo-2-naphthalenyl]diazenyl]-4-hydroxy-
CAS Number:
123690-27-7
Molecular Formula:
C29H21N3O13S4
Molecular Weight:
747.7493
IUPAC Name:
5-benzamido-3-[(6-ethenylsulfonyl-1-sulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
InChI:
InChI=1S/C29H21N3O13S4/c1-2-46(35,36)19-9-10-21-17(12-19)8-11-22(28(21)49(43,44)45)31-32-26-24(48(40,41)42)14-18-13-20(47(37,38)39)15-23(25(18)27(26)33)30-29(34)16-6-4-3-5-7-16/h2-15,33H,1H2,(H,30,34)(H,37,38,39)(H,40,41,42)(H,43,44,45)
InChI Key:
GXEBFDLAXYPDFQ-UHFFFAOYSA-N
SMILES:
C=CS(=O)(=O)c1ccc2c(c1)ccc(c2S(=O)(=O)O)N=Nc1c(O)c2c(NC(=O)c3ccccc3)cc(cc2cc1S(=O)(=O)O)S(=O)(=O)O
Properties
Complexity:
1710
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
746.996g/mol
Formal Charge:
0
Heavy Atom Count:
49
Hydrogen Bond Acceptor Count:
15
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
747.735g/mol
Monoisotopic Mass:
746.996g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
305A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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