tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate

C32H18N6Na4O14S4 — CID 135488944

IUPACtetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)ccc1/C=C/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N6O14S4.4Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;;;;/h1-16,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b6-5+,37-35+,38-36+;;;;
InChIKeyJBISMGFDJQAWEF-ULVSVMGDSA-J
MW930.75 g/mol
LogP-7.17
Rot. Bonds10

About tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate

tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate (PubChem CID 135488944) has the molecular formula C32H18N6Na4O14S4 and a molecular weight of 930.75 g/mol. Its IUPAC name is tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate.

Molecular Properties

Compound Nametetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate
PubChem CID135488944
Molecular FormulaC32H18N6Na4O14S4
Molecular Weight930.75 g/mol
Exact Mass929.94
IUPAC Nametetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate
SMILESO=S(=O)([O-])c1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)ccc1/C=C/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C32H22N6O14S4.4Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;;;;/h1-16,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b6-5+,37-35+,38-36+;;;;
InChIKeyJBISMGFDJQAWEF-ULVSVMGDSA-J
XLogP-7.17
TPSA344.48 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.75
LogP ≤ 5-7.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate?
The IUPAC name of tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate (CID 135488944) is tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate.
What is the SMILES notation for tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate?
The canonical SMILES for tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate is O=S(=O)([O-])c1cc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)ccc1/C=C/c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3cccnc3c2O)cc1S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate?
The InChIKey is JBISMGFDJQAWEF-ULVSVMGDSA-J. The full InChI is InChI=1S/C32H22N6O14S4.4Na/c39-31-23(15-27(55(47,48)49)21-3-1-11-33-29(21)31)37-35-19-9-7-17(25(13-19)53(41,42)43)5-6-18-8-10-20(14-26(18)54(44,45)46)36-38-24-16-28(56(50,51)52)22-4-2-12-34-30(22)32(24)40;;;;/h1-16,39-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52);;;;/q;4*+1/p-4/b6-5+,37-35+,38-36+;;;;.
What are the key properties of tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate?
tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate has a molecular weight of 930.75 g/mol, XLogP of -7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;8-hydroxy-7-[[4-[(E)-2-[4-[(8-hydroxy-5-sulfonatoquinolin-7-yl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]quinoline-5-sulfonate is sourced from PubChem (CID 135488944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).