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

C14H10N3O12PS2-4 — CID 5034182

IUPAC4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=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)17-16-11-3-2-8(31(23,24)25)4-12(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+
InChIKeyPNFZSRRRZNXSMF-WUKNDPDISA-J
MW507.35 g/mol
LogP-0.52
Rot. Bonds8

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

4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate (PubChem CID 5034182) has the molecular formula C14H10N3O12PS2-4 and a molecular weight of 507.35 g/mol. Its IUPAC name is 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Name4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate
PubChem CID5034182
Molecular FormulaC14H10N3O12PS2-4
Molecular Weight507.35 g/mol
Exact Mass506.95
IUPAC Name4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=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)17-16-11-3-2-8(31(23,24)25)4-12(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+
InChIKeyPNFZSRRRZNXSMF-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 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate?
The IUPAC name of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate (CID 5034182) is 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate.
What is the SMILES notation for 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate?
The canonical SMILES for 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate is Cc1nc(/N=N/c2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c(COP(=O)([O-])[O-])c(C=O)c1O.
What is the InChIKey of 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate?
The InChIKey is PNFZSRRRZNXSMF-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)17-16-11-3-2-8(31(23,24)25)4-12(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 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate?
4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-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 4-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonate is sourced from PubChem (CID 5034182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).