sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate

C22H16FN4NaO3S — CID 56955396

IUPACsodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1cc(F)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+]
InChIInChI=1S/C22H17FN4O3S.Na/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;/h2-12H,24H2,1H3,(H,28,29,30);/q;+1/p-1/b27-26+;
InChIKeyOEEZHMGRDYLKGJ-JGUILPGDSA-M
MW458.45 g/mol
LogP2.26
Rot. Bonds4

About sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate

sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate (PubChem CID 56955396) has the molecular formula C22H16FN4NaO3S and a molecular weight of 458.45 g/mol. Its IUPAC name is sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate.

Molecular Properties

Compound Namesodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
PubChem CID56955396
Molecular FormulaC22H16FN4NaO3S
Molecular Weight458.45 g/mol
Exact Mass458.08
IUPAC Namesodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate
SMILESCc1cc(F)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+]
InChIInChI=1S/C22H17FN4O3S.Na/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;/h2-12H,24H2,1H3,(H,28,29,30);/q;+1/p-1/b27-26+;
InChIKeyOEEZHMGRDYLKGJ-JGUILPGDSA-M
XLogP2.26
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The IUPAC name of sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate (CID 56955396) is sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate.
What is the SMILES notation for sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The canonical SMILES for sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate is Cc1cc(F)ccc1-c1ccc(/N=N/c2cc(S(=O)(=O)[O-])c3ccccc3c2N)cn1.[Na+].
What is the InChIKey of sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
The InChIKey is OEEZHMGRDYLKGJ-JGUILPGDSA-M. The full InChI is InChI=1S/C22H17FN4O3S.Na/c1-13-10-14(23)6-8-16(13)19-9-7-15(12-25-19)26-27-20-11-21(31(28,29)30)17-4-2-3-5-18(17)22(20)24;/h2-12H,24H2,1H3,(H,28,29,30);/q;+1/p-1/b27-26+;.
What are the key properties of sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate?
sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate has a molecular weight of 458.45 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-3-[[6-(4-fluoro-2-methylphenyl)-3-pyridinyl]diazenyl]naphthalene-1-sulfonate is sourced from PubChem (CID 56955396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).