disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate

C19H11N3Na2O7S2 — CID 135665294

IUPACdisodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIInChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
InChIKeyIFVGQKHFUZRWNA-ZPZFBZIMSA-L
MW503.43 g/mol
LogP-2.67
Rot. Bonds4

About disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate

disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate (PubChem CID 135665294) has the molecular formula C19H11N3Na2O7S2 and a molecular weight of 503.43 g/mol. Its IUPAC name is disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate.

Molecular Properties

Compound Namedisodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate
PubChem CID135665294
Molecular FormulaC19H11N3Na2O7S2
Molecular Weight503.43 g/mol
Exact Mass502.98
IUPAC Namedisodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate
SMILESO=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIInChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;
InChIKeyIFVGQKHFUZRWNA-ZPZFBZIMSA-L
XLogP-2.67
TPSA172.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 5-2.67
H-Bond Donors ≤ 51
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate?
The IUPAC name of disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate (CID 135665294) is disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate.
What is the SMILES notation for disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate?
The canonical SMILES for disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate is O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+].
What is the InChIKey of disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate?
The InChIKey is IFVGQKHFUZRWNA-ZPZFBZIMSA-L. The full InChI is InChI=1S/C19H13N3O7S2.2Na/c23-19-16(10-17(31(27,28)29)15-2-1-7-20-18(15)19)22-21-13-5-3-12-9-14(30(24,25)26)6-4-11(12)8-13;;/h1-10,23H,(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2/b22-21+;;.
What are the key properties of disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate?
disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate has a molecular weight of 503.43 g/mol, XLogP of -2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;8-hydroxy-7-[(6-sulfonatonaphthalen-2-yl)diazenyl]quinoline-5-sulfonate is sourced from PubChem (CID 135665294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).