disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate

C31H22N10Na2O9S — CID 135853527

IUPACdisodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc(/N=N/c3ccc(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)[O-])c5)cc4)c3O)c2O)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C31H24N10O9S.2Na/c32-15-1-7-22(21(33)11-15)37-39-24-13-19(51(48,49)50)14-25(29(24)44)40-38-23-8-10-27(43)28(30(23)45)41-35-17-4-2-16(3-5-17)34-36-18-6-9-26(42)20(12-18)31(46)47;;/h1-14,42-45H,32-33H2,(H,46,47)(H,48,49,50);;/q;2*+1/p-2/b36-34+,39-37+,40-38+,41-35+;;
InChIKeyJWLRZEVOQGZBHK-FVNPUKQMSA-L
MW756.63 g/mol
LogP0.61
Rot. Bonds10

About disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate

disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate (PubChem CID 135853527) has the molecular formula C31H22N10Na2O9S and a molecular weight of 756.63 g/mol. Its IUPAC name is disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namedisodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
PubChem CID135853527
Molecular FormulaC31H22N10Na2O9S
Molecular Weight756.63 g/mol
Exact Mass756.11
IUPAC Namedisodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate
SMILESNc1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc(/N=N/c3ccc(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)[O-])c5)cc4)c3O)c2O)c(N)c1.[Na+].[Na+]
InChIInChI=1S/C31H24N10O9S.2Na/c32-15-1-7-22(21(33)11-15)37-39-24-13-19(51(48,49)50)14-25(29(24)44)40-38-23-8-10-27(43)28(30(23)45)41-35-17-4-2-16(3-5-17)34-36-18-6-9-26(42)20(12-18)31(46)47;;/h1-14,42-45H,32-33H2,(H,46,47)(H,48,49,50);;/q;2*+1/p-2/b36-34+,39-37+,40-38+,41-35+;;
InChIKeyJWLRZEVOQGZBHK-FVNPUKQMSA-L
XLogP0.61
TPSA329.17 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.63
LogP ≤ 50.61
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trisodium;3-[[3-[[4-[4-[(3-carboxylato-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-2,4-dihydroxyphenyl]diazenyl]-2-hydroxy-5-sulfonatobenzoate
CID 165363100
disodium;8-[[4-[4-[(3-carboxy-4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-5-[(2,4-diaminophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362993
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
5-[[4-[4-[[4-[(2,4-diaminophenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 165362994
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
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
CID 170843215
CID 170843215
disodium;5-[[4-[4-[(8-amino-1-hydroxy-3,6-disulfonatonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-2-hydroxybenzoate;hydron
CID 164511920
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
sodium 5-[(4-aminophenyl)diazenyl]-6-hydroxynaphthalene-2-sulfonate
CID 135482633
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462

Frequently Asked Questions

What is the IUPAC name of disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The IUPAC name of disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate (CID 135853527) is disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate.
What is the SMILES notation for disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The canonical SMILES for disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate is Nc1ccc(/N=N/c2cc(S(=O)(=O)[O-])cc(/N=N/c3ccc(O)c(/N=N/c4ccc(/N=N/c5ccc(O)c(C(=O)[O-])c5)cc4)c3O)c2O)c(N)c1.[Na+].[Na+].
What is the InChIKey of disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
The InChIKey is JWLRZEVOQGZBHK-FVNPUKQMSA-L. The full InChI is InChI=1S/C31H24N10O9S.2Na/c32-15-1-7-22(21(33)11-15)37-39-24-13-19(51(48,49)50)14-25(29(24)44)40-38-23-8-10-27(43)28(30(23)45)41-35-17-4-2-16(3-5-17)34-36-18-6-9-26(42)20(12-18)31(46)47;;/h1-14,42-45H,32-33H2,(H,46,47)(H,48,49,50);;/q;2*+1/p-2/b36-34+,39-37+,40-38+,41-35+;;.
What are the key properties of disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate?
disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate has a molecular weight of 756.63 g/mol, XLogP of 0.61, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[[4-[[3-[[3-[(2,4-diaminophenyl)diazenyl]-2-hydroxy-5-sulfonatophenyl]diazenyl]-2,6-dihydroxyphenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoate is sourced from PubChem (CID 135853527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).