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72207-98-8 | Benzenesulfonic acid,3-[2-[4-[2-[4-[ethyl[(4-sulfophenyl)methyl]amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:2)
CAS No: 72207-98-8 Catalog No: AG005V33 MDL No:
Product Description
Catalog Number:
AG005V33
Chemical Name:
Benzenesulfonic acid,3-[2-[4-[2-[4-[ethyl[(4-sulfophenyl)methyl]amino]phenyl]diazenyl]-1-naphthalenyl]diazenyl]-,sodium salt (1:2)
CAS Number:
72207-98-8
Molecular Formula:
C31H25N5Na2O6S2
Molecular Weight:
673.6696
IUPAC Name:
disodium;3-[[4-[[4-[ethyl-[(4-sulfonatophenyl)methyl]amino]phenyl]diazenyl]naphthalen-1-yl]diazenyl]benzenesulfonate
InChI:
InChI=1S/C31H27N5O6S2.2Na/c1-2-36(21-22-10-16-26(17-11-22)43(37,38)39)25-14-12-23(13-15-25)32-34-30-18-19-31(29-9-4-3-8-28(29)30)35-33-24-6-5-7-27(20-24)44(40,41)42;;/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2
InChI Key:
GJPCMIYMRWUAQQ-UHFFFAOYSA-L
SMILES:
CCN(c1ccc(cc1)N=Nc1ccc(c2c1cccc2)N=Nc1cccc(c1)S(=O)(=O)[O-])Cc1ccc(cc1)S(=O)(=O)[O-].[Na+].[Na+]
Properties
Complexity:
1160
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
673.104g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
673.67g/mol
Monoisotopic Mass:
673.104g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
184A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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