trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate

C32H19N6Na3O11S — CID 165363100

IUPACtrisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
SMILESO=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])cc(C(=O)[O-])c5O)c4O)cc3)cc2)ccc1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N6O11S.3Na/c39-26-11-9-20(13-22(26)31(43)44)35-33-18-5-1-16(2-6-18)17-3-7-19(8-4-17)34-38-28-27(40)12-10-24(30(28)42)36-37-25-15-21(50(47,48)49)14-23(29(25)41)32(45)46;;;/h1-15,39-42H,(H,43,44)(H,45,46)(H,47,48,49);;;/q;3*+1/p-3/b35-33+,37-36+,38-34+;;;
InChIKeyRGUICQXHZVESGP-SIXJMROZSA-K
MW764.57 g/mol
LogP-3.93
Rot. Bonds10

About trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate

trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate (PubChem CID 165363100) has the molecular formula C32H19N6Na3O11S and a molecular weight of 764.57 g/mol. Its IUPAC name is trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate.

Molecular Properties

Compound Nametrisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
PubChem CID165363100
Molecular FormulaC32H19N6Na3O11S
Molecular Weight764.57 g/mol
Exact Mass764.05
IUPAC Nametrisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
SMILESO=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])cc(C(=O)[O-])c5O)c4O)cc3)cc2)ccc1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N6O11S.3Na/c39-26-11-9-20(13-22(26)31(43)44)35-33-18-5-1-16(2-6-18)17-3-7-19(8-4-17)34-38-28-27(40)12-10-24(30(28)42)36-37-25-15-21(50(47,48)49)14-23(29(25)41)32(45)46;;;/h1-15,39-42H,(H,43,44)(H,45,46)(H,47,48,49);;;/q;3*+1/p-3/b35-33+,37-36+,38-34+;;;
InChIKeyRGUICQXHZVESGP-SIXJMROZSA-K
XLogP-3.93
TPSA292.54 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.57
LogP ≤ 5-3.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 135853527
copper 2-hydroxy-5-[[4-[4-[[6-hydroxy-2-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362979
CID 137177090
CID 137177090
disodium;2-hydroxy-5-[[4-[4-[[4-[(1-hydroxy-4-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]benzoate
CID 165362969
sodium 5-[[4-[4-[[2,4-dihydroxy-3-[(4-sulfonaphthalen-1-yl)diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135422075
4-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxy-1-(4-sulfonatophenyl)pyrazole-3-carboxylate
CID 135514172
5-[[4-[4-[[4-[(8-amino-1-hydroxy-3-oxidosulfonothioyl-6-sulfonatonaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoate
CID 4604899
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
CID 164511920
disodium;6-[[2,4-dihydroxy-3-[(2-hydroxy-3-nitro-5-sulfonatophenyl)diazenyl]phenyl]diazenyl]-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonate
CID 135854074
trisodium;4-[2,6-dihydroxy-3,5-bis[(4-sulfonatophenyl)diazenyl]phenyl]benzenesulfonate
CID 165363995

Frequently Asked Questions

What is the IUPAC name of trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate?
The IUPAC name of trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate (CID 165363100) is trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate.
What is the SMILES notation for trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate?
The canonical SMILES for trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate is O=C([O-])c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4c(O)ccc(/N=N/c5cc(S(=O)(=O)[O-])cc(C(=O)[O-])c5O)c4O)cc3)cc2)ccc1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate?
The InChIKey is RGUICQXHZVESGP-SIXJMROZSA-K. The full InChI is InChI=1S/C32H22N6O11S.3Na/c39-26-11-9-20(13-22(26)31(43)44)35-33-18-5-1-16(2-6-18)17-3-7-19(8-4-17)34-38-28-27(40)12-10-24(30(28)42)36-37-25-15-21(50(47,48)49)14-23(29(25)41)32(45)46;;;/h1-15,39-42H,(H,43,44)(H,45,46)(H,47,48,49);;;/q;3*+1/p-3/b35-33+,37-36+,38-34+;;;.
What are the key properties of trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate?
trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate has a molecular weight of 764.57 g/mol, XLogP of -3.93, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate is sourced from PubChem (CID 165363100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).