4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride

C14H16ClN3O6S — CID 135439961

IUPAC4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(CO)c(CO)c1O.Cl
InChIInChI=1S/C14H15N3O6S.ClH/c1-8-13(20)11(6-18)12(7-19)14(15-8)17-16-9-2-4-10(5-3-9)24(21,22)23;/h2-5,18-20H,6-7H2,1H3,(H,21,22,23);1H/b17-16+;
InChIKeyHOKBFYRVUVSIFS-CMBBICFISA-N
MW389.82 g/mol
LogP2.16
Rot. Bonds5

About 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride

4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride (PubChem CID 135439961) has the molecular formula C14H16ClN3O6S and a molecular weight of 389.82 g/mol. Its IUPAC name is 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride.

Molecular Properties

Compound Name4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
PubChem CID135439961
Molecular FormulaC14H16ClN3O6S
Molecular Weight389.82 g/mol
Exact Mass389.04
IUPAC Name4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride
SMILESCc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(CO)c(CO)c1O.Cl
InChIInChI=1S/C14H15N3O6S.ClH/c1-8-13(20)11(6-18)12(7-19)14(15-8)17-16-9-2-4-10(5-3-9)24(21,22)23;/h2-5,18-20H,6-7H2,1H3,(H,21,22,23);1H/b17-16+;
InChIKeyHOKBFYRVUVSIFS-CMBBICFISA-N
XLogP2.16
TPSA152.67 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.82
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-chlorophenyl)diazenyl]-4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;hydrochloride
CID 135439959
4-chloro-3-[[5-hydroxy-6-methyl-3,4-bis(phosphonooxymethyl)-2-pyridinyl]diazenyl]benzenesulfonic acid
CID 135528154
sodium 4,5-dimethyl-2-[(4-sulfophenyl)diazenyl]phenolate
CID 101119897
4-[[4-(methylamino)phenyl]diazenyl]benzenesulfonic acid
CID 54536632
4-[(2-amino-4-methyl-6-oxo-1H-pyrimidin-5-yl)diazenyl]benzenesulfonic acid
CID 135508279
6-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136742455
[3-hydroxy-2-methyl-6-phenyldiazenyl-5-(phosphonooxymethyl)-4-pyridinyl]methyl dihydrogen phosphate
CID 135515192
2-ethyl-3-hydroxy-6-[(4-sulfophenyl)diazenyl]phenolate
CID 136880485
CID 170841045
CID 170841045
CID 170845739
CID 170845739
barium(2+);bis([5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]methanesulfonate)
CID 153409034
CID 170843851
CID 170843851

Frequently Asked Questions

What is the IUPAC name of 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride?
The IUPAC name of 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride (CID 135439961) is 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride.
What is the SMILES notation for 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride?
The canonical SMILES for 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride is Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2)c(CO)c(CO)c1O.Cl.
What is the InChIKey of 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride?
The InChIKey is HOKBFYRVUVSIFS-CMBBICFISA-N. The full InChI is InChI=1S/C14H15N3O6S.ClH/c1-8-13(20)11(6-18)12(7-19)14(15-8)17-16-9-2-4-10(5-3-9)24(21,22)23;/h2-5,18-20H,6-7H2,1H3,(H,21,22,23);1H/b17-16+;.
What are the key properties of 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride?
4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride has a molecular weight of 389.82 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-hydroxy-3,4-bis(hydroxymethyl)-6-methyl-2-pyridinyl]diazenyl]benzenesulfonic acid;hydrochloride is sourced from PubChem (CID 135439961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).