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

C14H14N3O11PS2 — CID 135544334

IUPAC2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyBEUAGQZJDAPBKT-WUKNDPDISA-N
MW495.38 g/mol
LogP1.49
Rot. Bonds7

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

2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 135544334) has the molecular formula C14H14N3O11PS2 and a molecular weight of 495.38 g/mol. Its IUPAC name is 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID135544334
Molecular FormulaC14H14N3O11PS2
Molecular Weight495.38 g/mol
Exact Mass494.98
IUPAC Name2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
SMILESCc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O
InChIInChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+
InChIKeyBEUAGQZJDAPBKT-WUKNDPDISA-N
XLogP1.49
TPSA241.18 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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'}

Analyze 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid with MolForge

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Related Compounds

4-(2-(4-Formyl-5-hydroxy-6-methyl-3-((phosphonooxy)methyl)-2-pyridinyl)diazenyl)-1,3-benzenedisulfonic acid
CID 4881
Isoppads
CID 3978952
Ppads tetrasodium salt
CID 135484645
[4-(4-Formyl-5-hydroxy-6-methyl-3-phosphonomethyl-pyridin-2-ylazo)-phenyl]-phosphonic acid
CID 135500108
3-[2-[(2,5-Disulfophenyl)diazenyl]-4-formyl-5-hydroxy-6-methyl-3-pyridinyl]propanoic acid
CID 136088910
Ppads(4-)
CID 5034182
4-Chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135507286
3-(2-Carboxyethyl)-2-[(2,5-disulfophenyl)diazenyl]-5-hydroxy-6-methylpyridine-4-carboxylic acid
CID 136088911
2-[[4-Formyl-5-hydroxy-6-methyl-3-(phosphonatooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonate
CID 3978951
2-(4,7-Dihydroxy-3-methyl-7-oxo-5,9-dihydro-6,8-dioxa-2-aza-7lambda*5*-phospha-benzocyclohepten-1-ylazo)-benzene-1,4-disulfonic acid
CID 135444796
2-[[5-Hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
CID 135474811
4-Chloro-3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135539057

Frequently Asked Questions

What is the IUPAC name of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid (CID 135544334) is 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is Cc1nc(/N=N/c2cc(S(=O)(=O)O)ccc2S(=O)(=O)O)c(CP(=O)(O)O)c(C=O)c1O.
What is the InChIKey of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is BEUAGQZJDAPBKT-WUKNDPDISA-N. The full InChI is InChI=1S/C14H14N3O11PS2/c1-7-13(19)9(5-18)10(6-29(20,21)22)14(15-7)17-16-11-4-8(30(23,24)25)2-3-12(11)31(26,27)28/h2-5,19H,6H2,1H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b17-16+.
What are the key properties of 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid?
2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 495.38 g/mol, XLogP of 1.49, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonomethyl)-2-pyridinyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 135544334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).