4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid

C15H16N3O11PS2 — CID 177375416

IUPAC4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1C
InChIInChI=1S/C15H16N3O11PS2/c1-8-9(2)16-15(12(11(8)6-19)7-29-30(20,21)22)18-17-13-4-3-10(31(23,24)25)5-14(13)32(26,27)28/h3-6H,7H2,1-2H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b18-17+
InChIKeyZCFMMINHJVICPU-ISLYRVAYSA-N
MW509.41 g/mol
LogP2.03
Rot. Bonds8

About 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid

4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid (PubChem CID 177375416) has the molecular formula C15H16N3O11PS2 and a molecular weight of 509.41 g/mol. Its IUPAC name is 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
PubChem CID177375416
Molecular FormulaC15H16N3O11PS2
Molecular Weight509.41 g/mol
Exact Mass509.00
IUPAC Name4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1C
InChIInChI=1S/C15H16N3O11PS2/c1-8-9(2)16-15(12(11(8)6-19)7-29-30(20,21)22)18-17-13-4-3-10(31(23,24)25)5-14(13)32(26,27)28/h3-6H,7H2,1-2H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b18-17+
InChIKeyZCFMMINHJVICPU-ISLYRVAYSA-N
XLogP2.03
TPSA230.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.41
LogP ≤ 52.03
H-Bond Donors ≤ 54
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 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid with MolForge

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Related Compounds

4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135528154
2-[[3-formyl-4-hydroxy-5-methyl-2-(phosphonooxymethyl)phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 171378381
CID 137218434
CID 137218434
3-[[4-formyl-5-hydroxy-6-methyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]-7-nitro-5-sulfonaphthalene-1-sulfinate
CID 137003119
4-[(4-ethyl-2-methylphenyl)diazenyl]benzene-1,3-disulfonic acid
CID 20741785
[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate
CID 135515192
4-[[4-[(4-amino-3-methoxy-7-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137493023
4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
CID 135439961
4-[[4-amino-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 87945681
4-[(5-cyano-1-ethyl-6-hydroxy-4-methyl-2-oxo-3-pyridinyl)diazenyl]benzene-1,3-disulfonic acid
CID 3018411
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200838
7-[(4-amino-2-methylphenyl)diazenyl]naphthalene-1,3,6-trisulfonic acid
CID 14618435

Frequently Asked Questions

What is the IUPAC name of 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid (CID 177375416) is 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid is Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1C.
What is the InChIKey of 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
The InChIKey is ZCFMMINHJVICPU-ISLYRVAYSA-N. The full InChI is InChI=1S/C15H16N3O11PS2/c1-8-9(2)16-15(12(11(8)6-19)7-29-30(20,21)22)18-17-13-4-3-10(31(23,24)25)5-14(13)32(26,27)28/h3-6H,7H2,1-2H3,(H2,20,21,22)(H,23,24,25)(H,26,27,28)/b18-17+.
What are the key properties of 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid?
4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid has a molecular weight of 509.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-formyl-5,6-dimethyl-3-(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 177375416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).