2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid

C14H17N3O15P2S2 — CID 135474811

IUPAC2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H17N3O15P2S2/c1-7-13(18)9(5-31-33(19,20)21)10(6-32-34(22,23)24)14(15-7)17-16-11-4-8(35(25,26)27)2-3-12(11)36(28,29)30/h2-4,18H,5-6H2,1H3,(H2,19,20,21)(H2,22,23,24)(H,25,26,27)(H,28,29,30)/b17-16+
InChIKeyZLKOWWRYMZYNDZ-WUKNDPDISA-N
MW593.38 g/mol
LogP1.22
Rot. Bonds10

About 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid

2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 135474811) has the molecular formula C14H17N3O15P2S2 and a molecular weight of 593.38 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID135474811
Molecular FormulaC14H17N3O15P2S2
Molecular Weight593.38 g/mol
Exact Mass592.96
IUPAC Name2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O
InChIInChI=1S/C14H17N3O15P2S2/c1-7-13(18)9(5-31-33(19,20)21)10(6-32-34(22,23)24)14(15-7)17-16-11-4-8(35(25,26)27)2-3-12(11)36(28,29)30/h2-4,18H,5-6H2,1H3,(H2,19,20,21)(H2,22,23,24)(H,25,26,27)(H,28,29,30)/b17-16+
InChIKeyZLKOWWRYMZYNDZ-WUKNDPDISA-N
XLogP1.22
TPSA300.10 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500593.38
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (CID 135474811) is 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(COP(=O)(O)O)c(COP(=O)(O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is ZLKOWWRYMZYNDZ-WUKNDPDISA-N. The full InChI is InChI=1S/C14H17N3O15P2S2/c1-7-13(18)9(5-31-33(19,20)21)10(6-32-34(22,23)24)14(15-7)17-16-11-4-8(35(25,26)27)2-3-12(11)36(28,29)30/h2-4,18H,5-6H2,1H3,(H2,19,20,21)(H2,22,23,24)(H,25,26,27)(H,28,29,30)/b17-16+.
What are the key properties of 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 593.38 g/mol, XLogP of 1.22, 10 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135474811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).