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71566-41-1 | Benzoic acid,2-[2-[2-amino-5-hydroxy-6-[2-[4'-[2-(2-hydroxy-6-sulfo-1-naphthalenyl)diazenyl]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]diazenyl]-7-sulfo-1-naphthalenyl]diazenyl]-5-nitro-,sodium salt (1:3)
CAS No: 71566-41-1 Catalog No: AG005GRH MDL No:
Product Description
Catalog Number:
AG005GRH
Chemical Name:
Benzoic acid,2-[2-[2-amino-5-hydroxy-6-[2-[4'-[2-(2-hydroxy-6-sulfo-1-naphthalenyl)diazenyl]-3,3'-dimethoxy[1,1'-biphenyl]-4-yl]diazenyl]-7-sulfo-1-naphthalenyl]diazenyl]-5-nitro-,sodium salt (1:3)
CAS Number:
71566-41-1
Molecular Formula:
C41H27N8Na3O14S2
Molecular Weight:
988.7976
IUPAC Name:
trisodium;2-[[2-amino-5-hydroxy-6-[[4-[4-[(2-hydroxy-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]-5-nitrobenzoate
InChI:
InChI=1S/C41H30N8O14S2.3Na/c1-62-34-16-20(3-11-31(34)44-47-38-25-8-7-24(64(56,57)58)15-22(25)5-14-33(38)50)21-4-12-32(35(17-21)63-2)45-48-39-36(65(59,60)61)19-27-26(40(39)51)9-10-29(42)37(27)46-43-30-13-6-23(49(54)55)18-28(30)41(52)53;;;/h3-19,50-51H,42H2,1-2H3,(H,52,53)(H,56,57,58)(H,59,60,61);;;/q;3*+1/p-3
InChI Key:
BALFZTQCTLFCIQ-UHFFFAOYSA-K
SMILES:
COc1cc(ccc1N=Nc1c(O)c2ccc(c(c2cc1S(=O)(=O)[O-])N=Nc1ccc(cc1C(=O)[O-])[N+](=O)[O-])N)c1ccc(c(c1)OC)N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)[O-].[Na+].[Na+].[Na+]
Properties
Complexity:
1950
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
988.078g/mol
Formal Charge:
0
Heavy Atom Count:
68
Hydrogen Bond Acceptor Count:
21
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
988.798g/mol
Monoisotopic Mass:
988.078g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
376A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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