2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile

C25H42N2O2 — CID 11475153

IUPAC2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(28)20-22(2)23(21-26)25(27)29/h20,29H,3-19H2,1-2H3
InChIKeyLRESEZNKIYDXBW-UHFFFAOYSA-N
MW402.62 g/mol
LogP7.00
Rot. Bonds17

About 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile

2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile (PubChem CID 11475153) has the molecular formula C25H42N2O2 and a molecular weight of 402.62 g/mol. Its IUPAC name is 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile
PubChem CID11475153
Molecular FormulaC25H42N2O2
Molecular Weight402.62 g/mol
Exact Mass402.32
IUPAC Name2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile
SMILESCCCCCCCCCCCCCCCCCCn1c(O)c(C#N)c(C)cc1=O
InChIInChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(28)20-22(2)23(21-26)25(27)29/h20,29H,3-19H2,1-2H3
InChIKeyLRESEZNKIYDXBW-UHFFFAOYSA-N
XLogP7.00
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile?
The IUPAC name of 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile (CID 11475153) is 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile.
What is the SMILES notation for 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile?
The canonical SMILES for 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile is CCCCCCCCCCCCCCCCCCn1c(O)c(C#N)c(C)cc1=O.
What is the InChIKey of 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile?
The InChIKey is LRESEZNKIYDXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24(28)20-22(2)23(21-26)25(27)29/h20,29H,3-19H2,1-2H3.
What are the key properties of 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile?
2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile has a molecular weight of 402.62 g/mol, XLogP of 7.00, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methyl-1-octadecyl-6-oxopyridine-3-carbonitrile is sourced from PubChem (CID 11475153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).