2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

C20H25NO3 — CID 14277776

IUPAC2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCCO)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-8,10,12,17,22H,4-6,9,11H2,1-3H3
InChIKeyQSLFOEUQWXCPOX-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.52
Rot. Bonds7

About 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione

2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14277776) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
PubChem CID14277776
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione
SMILESCC1=C(C)C(=O)C(C(CCCCCO)c2cccnc2)=C(C)C1=O
InChIInChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-8,10,12,17,22H,4-6,9,11H2,1-3H3
InChIKeyQSLFOEUQWXCPOX-UHFFFAOYSA-N
XLogP3.52
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione (CID 14277776) is 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is CC1=C(C)C(=O)C(C(CCCCCO)c2cccnc2)=C(C)C1=O.
What is the InChIKey of 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is QSLFOEUQWXCPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-13-14(2)20(24)18(15(3)19(13)23)17(9-5-4-6-11-22)16-8-7-10-21-12-16/h7-8,10,12,17,22H,4-6,9,11H2,1-3H3.
What are the key properties of 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione?
2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 327.42 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-hydroxy-1-pyridin-3-ylhexyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14277776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).