2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

C19H22N4O9S2 — CID 136679307

IUPAC2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C19H22N4O9S2/c1-13-16(12-20)18(24)23(8-3-9-31-2)19(25)17(13)22-21-14-4-6-15(7-5-14)33(26,27)11-10-32-34(28,29)30/h4-7,24H,3,8-11H2,1-2H3,(H,28,29,30)/b22-21+
InChIKeyHEPXSFNJRQMAJL-QURGRASLSA-N
MW514.54 g/mol
LogP1.78
Rot. Bonds11

About 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate

2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (PubChem CID 136679307) has the molecular formula C19H22N4O9S2 and a molecular weight of 514.54 g/mol. Its IUPAC name is 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.

Molecular Properties

Compound Name2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
PubChem CID136679307
Molecular FormulaC19H22N4O9S2
Molecular Weight514.54 g/mol
Exact Mass514.08
IUPAC Name2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate
SMILESCOCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1=O
InChIInChI=1S/C19H22N4O9S2/c1-13-16(12-20)18(24)23(8-3-9-31-2)19(25)17(13)22-21-14-4-6-15(7-5-14)33(26,27)11-10-32-34(28,29)30/h4-7,24H,3,8-11H2,1-2H3,(H,28,29,30)/b22-21+
InChIKeyHEPXSFNJRQMAJL-QURGRASLSA-N
XLogP1.78
TPSA197.71 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The IUPAC name of 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate (CID 136679307) is 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate.
What is the SMILES notation for 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The canonical SMILES for 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is COCCCn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)CCOS(=O)(=O)O)cc2)c1=O.
What is the InChIKey of 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
The InChIKey is HEPXSFNJRQMAJL-QURGRASLSA-N. The full InChI is InChI=1S/C19H22N4O9S2/c1-13-16(12-20)18(24)23(8-3-9-31-2)19(25)17(13)22-21-14-4-6-15(7-5-14)33(26,27)11-10-32-34(28,29)30/h4-7,24H,3,8-11H2,1-2H3,(H,28,29,30)/b22-21+.
What are the key properties of 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate?
2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate has a molecular weight of 514.54 g/mol, XLogP of 1.78, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-cyano-6-hydroxy-1-(3-methoxypropyl)-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylethyl hydrogen sulfate is sourced from PubChem (CID 136679307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).