2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate

C14H10N3O12PS2-4 — CID 3978951

IUPAC2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O
InChIInChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-16+
InChIKeyXYBQYEJAMIDMPT-WUKNDPDISA-J
MW507.35 g/mol
LogP-0.52
Rot. Bonds8

About 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate

2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate (PubChem CID 3978951) has the molecular formula C14H10N3O12PS2-4 and a molecular weight of 507.35 g/mol. Its IUPAC name is 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate.

Molecular Properties

Compound Name2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
PubChem CID3978951
Molecular FormulaC14H10N3O12PS2-4
Molecular Weight507.35 g/mol
Exact Mass506.95
IUPAC Name2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O
InChIInChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-16+
InChIKeyXYBQYEJAMIDMPT-WUKNDPDISA-J
XLogP-0.52
TPSA261.73 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.35
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate?
The IUPAC name of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate (CID 3978951) is 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate.
What is the SMILES notation for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate?
The canonical SMILES for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate is Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.
What is the InChIKey of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate?
The InChIKey is XYBQYEJAMIDMPT-WUKNDPDISA-J. The full InChI is InChI=1S/C14H14N3O12PS2/c1-7-13(19)9(5-18)10(6-29-30(20,21)22)14(15-7)17-16-11-4-8(31(23,24)25)2-3-12(11)32(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/p-4/b17-16+.
What are the key properties of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate?
2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate has a molecular weight of 507.35 g/mol, XLogP of -0.52, 8 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate is sourced from PubChem (CID 3978951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).