CAS
94820-31-2 Purity
96%
94820-31-2 Purity
96%
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Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)
CAS
94825-14-6
Catalog Number
ACM94825146
Category
Other Products
Molecular Weight
716.56696
Molecular Formula
C25H20N8O11S2.2Na
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Specification
Synonyms
EINECS 305-603-5, 94825-14-6, Disodium hydrogen 3-((2,4-diamino-5-((4-((4-nitro-2-sulphonatophenyl)amino)phenyl)azo)phenyl)azo)-5-sulphonatosalicylate
IUPAC Name
disodium (3E)-5-carboxy-3-[[2,4-diamino-5-[[4-(4-nitro-2-sulfonatoanilino)phenyl]diazenyl]phenyl]hydrazinylidene]-4-oxocyclohexa-1,5-diene-1-sulfonate
Canonical SMILES
C1=CC(=CC=C1NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-])N=NC3=CC(=C(C=C3N)N)NN=C4C=C(C=C(C4=O)C(=O)O)S(=O)(=O)[O-].[Na+].[Na+]
InChI Key
KOKLCAXIVIVRJI-JRCVSIJLSA-L
Density
g/cm³
EC Number
305-603-5
H-Bond Acceptor
18
H-Bond Donor
5
What is the molecular formula of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The molecular formula is C25H18N8Na2O11S2.
What is the molecular weight of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The molecular weight is 716.6 g/mol.
What is the IUPAC name of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The IUPAC name is disodium;3-carboxy-5-[[2,4-diamino-5-[[4-(4-nitro-2-sulfonatoanilino)phenyl]diazenyl]phenyl]diazenyl]-4-hydroxybenzenesulfonate.
What is the InChI of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The InChI is InChI=1S/C25H20N8O11S2.2Na/c26-17-10-18(27)21(31-32-22-9-15(45(39,40)41)8-16(24(22)34)25(35)36)11-20(17)30-29-13-3-1-12(2-4-13)28-19-6-5-14(33(37)38)7-23(19)46(42,43)44;;/h1-11,28,34H,26-27H2,(H,35,36)(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2.
What is the InChIKey of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The InChIKey is XRQCGMVNHIOKCU-UHFFFAOYSA-L.
How many Hydrogen Bond Donor Count does Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2) have?
It has 5 hydrogen bond donor counts.
What is the Heavy Atom Count of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The Heavy Atom Count is 48.
Is the Compound Is Canonicalized for Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
Yes, the compound is canonicalized.
How many Covalently-Bonded Unit Counts are there in Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
There are 3 covalently-bonded unit counts.
What is the Topological Polar Surface Area of Benzoic acid,3-[2-[2,4-diamino-5-[2-[4-[(4-nitro-2-sulfophenyl)amino]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxy-5-sulfo-,sodium salt(1:2)?
The Topological Polar Surface Area is 348?2.
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