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83950-07-6 | 2-Naphthalenesulfonicacid,8-[2-(4-amino-3-methoxyphenyl)diazenyl]-6-ethoxy-5-[2-(2-hydroxy-6-sulfo-1-naphthalenyl)diazenyl]-,ammonium sodium salt (1:?:?)
CAS No: 83950-07-6 Catalog No: AG004UNS MDL No:
Product Description
Catalog Number:
AG004UNS
Chemical Name:
2-Naphthalenesulfonicacid,8-[2-(4-amino-3-methoxyphenyl)diazenyl]-6-ethoxy-5-[2-(2-hydroxy-6-sulfo-1-naphthalenyl)diazenyl]-,ammonium sodium salt (1:?:?)
CAS Number:
83950-07-6
Molecular Formula:
C29H27N6NaO9S2
Molecular Weight:
690.6793
IUPAC Name:
azanium;sodium;8-[(4-amino-3-methoxyphenyl)diazenyl]-6-ethoxy-5-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]naphthalene-2-sulfonate
InChI:
InChI=1S/C29H25N5O9S2.H3N.Na/c1-3-43-27-15-24(32-31-17-5-10-23(30)26(13-17)42-2)22-14-19(45(39,40)41)7-9-21(22)29(27)34-33-28-20-8-6-18(44(36,37)38)12-16(20)4-11-25(28)35;;/h4-15,35H,3,30H2,1-2H3,(H,36,37,38)(H,39,40,41);1H3;/q;;+1/p-1
InChI Key:
INBALHVLESCXMV-UHFFFAOYSA-M
SMILES:
CCOc1cc(N=Nc2ccc(c(c2)OC)N)c2c(c1N=Nc1c(O)ccc3c1ccc(c3)S(=O)(=O)[O-])ccc(c2)S(=O)(=O)[O-].[Na+].[NH4+]
EC Number:
281-462-2
Properties
Complexity:
1250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
690.118g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
14
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
690.678g/mol
Monoisotopic Mass:
690.118g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
246A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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