lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

C26H20LiN4NaO8S2+2 — CID 165415580

IUPAClithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[Li+].[Na+]
InChIInChI=1S/C26H20N4O8S2.Li.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/b2-1+,29-27+,30-28+;;
InChIKeyDFXMKGSSHIKEOM-MAPAHAHLSA-N
MW610.53 g/mol
LogP0.60
Rot. Bonds8

About lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid

lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (PubChem CID 165415580) has the molecular formula C26H20LiN4NaO8S2+2 and a molecular weight of 610.53 g/mol. Its IUPAC name is lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.

Molecular Properties

Compound Namelithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
PubChem CID165415580
Molecular FormulaC26H20LiN4NaO8S2+2
Molecular Weight610.53 g/mol
Exact Mass610.08
IUPAC Namelithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
SMILESO=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[Li+].[Na+]
InChIInChI=1S/C26H20N4O8S2.Li.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/b2-1+,29-27+,30-28+;;
InChIKeyDFXMKGSSHIKEOM-MAPAHAHLSA-N
XLogP0.60
TPSA198.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 50.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The IUPAC name of lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid (CID 165415580) is lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid.
What is the SMILES notation for lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The canonical SMILES for lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is O=S(=O)(O)c1cc(/N=N/c2ccc(O)cc2)ccc1/C=C/c1ccc(/N=N/c2ccc(O)cc2)cc1S(=O)(=O)O.[Li+].[Na+].
What is the InChIKey of lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
The InChIKey is DFXMKGSSHIKEOM-MAPAHAHLSA-N. The full InChI is InChI=1S/C26H20N4O8S2.Li.Na/c31-23-11-7-19(8-12-23)27-29-21-5-3-17(25(15-21)39(33,34)35)1-2-18-4-6-22(16-26(18)40(36,37)38)30-28-20-9-13-24(32)14-10-20;;/h1-16,31-32H,(H,33,34,35)(H,36,37,38);;/q;2*+1/b2-1+,29-27+,30-28+;;.
What are the key properties of lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid?
lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid has a molecular weight of 610.53 g/mol, XLogP of 0.60, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;sodium;5-[(4-hydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(4-hydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid is sourced from PubChem (CID 165415580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).